3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H16F4N2O2S — CID 61105113

IUPAC3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16F4N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)9-4-5-10(13)11(17)7-9/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeySVJZMBRYRXMPPE-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.76
Rot. Bonds6

About 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61105113) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61105113
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC Name3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16F4N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)9-4-5-10(13)11(17)7-9/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeySVJZMBRYRXMPPE-UHFFFAOYSA-N
XLogP2.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 103697346
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
3-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483804
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
5-amino-N,N-dibutyl-2,4-difluorobenzenesulfonamide
CID 28982353
4-amino-3-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 82843782
4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]benzamide
CID 51098722

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61105113) is 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is SVJZMBRYRXMPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-2-3-6-18(8-12(14,15)16)21(19,20)9-4-5-10(13)11(17)7-9/h4-5,7H,2-3,6,8,17H2,1H3.
What are the key properties of 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61105113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).