4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C23H27FN2O4S — CID 17445784

IUPAC4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4S/c1-18(27)20-8-12-22(13-9-20)31(29,30)26(16-19-6-10-21(24)11-7-19)17-23(28)25-14-4-2-3-5-15-25/h6-13H,2-5,14-17H2,1H3
InChIKeyUUGISWJVDVKBOH-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.62
Rot. Bonds7

About 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 17445784) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID17445784
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4S/c1-18(27)20-8-12-22(13-9-20)31(29,30)26(16-19-6-10-21(24)11-7-19)17-23(28)25-14-4-2-3-5-15-25/h6-13H,2-5,14-17H2,1H3
InChIKeyUUGISWJVDVKBOH-UHFFFAOYSA-N
XLogP3.62
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-benzyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 4879572
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
2-[(4-acetylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4822610
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 1330104
N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 7263424
N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1018625
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 1329397

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 17445784) is 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is UUGISWJVDVKBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-18(27)20-8-12-22(13-9-20)31(29,30)26(16-19-6-10-21(24)11-7-19)17-23(28)25-14-4-2-3-5-15-25/h6-13H,2-5,14-17H2,1H3.
What are the key properties of 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 446.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 17445784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).