Cas no 548789-37-3 (N-(6-methylheptan-2-yl)-4-nitrobenzenesulfonamide)
548789-37-3 structure
Product Name:N-(6-methylheptan-2-yl)-4-nitrobenzenesulfonamide
CAS No:548789-37-3
MF:C14H22N2O4S
MW:314.400482654572
CID:2831442
PubChem ID:5144197
Update Time:2025-04-21
N-(6-methylheptan-2-yl)-4-nitrobenzenesulfonamide Chemical and Physical Properties
Names and Identifiers
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- DTXSID20408746
- 548789-37-3
- STL260883
- AKOS017085139
- ST50719225
- AKOS003298484
- N-(1,5-DIMETHYLHEXYL)-4-NITRO-1-BENZENESULFONAMIDE
- N-(6-methylheptan-2-yl)-4-nitrobenzenesulfonamide
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- Inchi： 1S/C14H22N2O4S/c1-11(2)5-4-6-12(3)15-21(19,20)14-9-7-13(8-10-14)16(17)18/h7-12,15H,4-6H2,1-3H3
- InChI Key： SEMOGKGQRCSNNF-UHFFFAOYSA-N
- SMILES： S(C1C=CC(=CC=1)[N+](=O)[O-])(NC(C)CCCC(C)C)(=O)=O
Computed Properties
- Exact Mass: 314.13002836Da
- Monoisotopic Mass: 314.13002836Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 7
- Complexity: 417
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.7
- Topological Polar Surface Area: 100?2
N-(6-methylheptan-2-yl)-4-nitrobenzenesulfonamide Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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