4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide

C21H24F2N2O3S — CID 8782191

IUPAC4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-15(19-11-8-17(22)14-20(19)23)24-21(26)16-6-9-18(10-7-16)29(27,28)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyGHNLTVKSZVWXAR-OAHLLOKOSA-N
MW422.50 g/mol
LogP4.02
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide (PubChem CID 8782191) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
PubChem CID8782191
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-15(19-11-8-17(22)14-20(19)23)24-21(26)16-6-9-18(10-7-16)29(27,28)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyGHNLTVKSZVWXAR-OAHLLOKOSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
1-(4-acetylphenyl)sulfonyl-N-[1-(2,4-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 112763783
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55336980
N-[1-(2,4-difluorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 84834881
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9051085
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-[1-(2,4-difluorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55337082

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide (CID 8782191) is 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide?
The InChIKey is GHNLTVKSZVWXAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-15(19-11-8-17(22)14-20(19)23)24-21(26)16-6-9-18(10-7-16)29(27,28)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13H2,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide has a molecular weight of 422.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide is sourced from PubChem (CID 8782191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).