N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide

C12H16ClFN2O2S — CID 107172937

IUPACN-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCNCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O2S/c13-9-3-4-12(11(14)8-9)19(17,18)16-10-2-1-6-15-7-5-10/h3-4,8,10,15-16H,1-2,5-7H2
InChIKeyDTNSVASSRGEEPY-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.90
Rot. Bonds3

About N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide

N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 107172937) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
PubChem CID107172937
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCNCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O2S/c13-9-3-4-12(11(14)8-9)19(17,18)16-10-2-1-6-15-7-5-10/h3-4,8,10,15-16H,1-2,5-7H2
InChIKeyDTNSVASSRGEEPY-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-cyclopentyl-2-fluorobenzenesulfonamide
CID 110759330
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79187645
2-fluoro-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625901
3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042577
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
2,4-difluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684830
2-chloro-5-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 115752112
3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
CID 119960411
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768
4-chloro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 62380630
2-amino-4-chloro-N-cyclobutylbenzenesulfonamide
CID 62415700
4-fluoro-2-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 28810997

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide (CID 107172937) is N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide is O=S(=O)(NC1CCCNCC1)c1ccc(Cl)cc1F.
What is the InChIKey of N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is DTNSVASSRGEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c13-9-3-4-12(11(14)8-9)19(17,18)16-10-2-1-6-15-7-5-10/h3-4,8,10,15-16H,1-2,5-7H2.
What are the key properties of N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide?
N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 107172937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).