3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide

C23H29ClN2O4S — CID 94013312

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)cc1
InChIInChI=1S/C23H29ClN2O4S/c1-3-21(17-8-11-19(30-2)12-9-17)25-23(27)18-10-13-20(24)22(16-18)31(28,29)26-14-6-4-5-7-15-26/h8-13,16,21H,3-7,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyRUUWPHIJMSPUCC-OAQYLSRUSA-N
MW465.02 g/mol
LogP4.79
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide (PubChem CID 94013312) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
PubChem CID94013312
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)cc1
InChIInChI=1S/C23H29ClN2O4S/c1-3-21(17-8-11-19(30-2)12-9-17)25-23(27)18-10-13-20(24)22(16-18)31(28,29)26-14-6-4-5-7-15-26/h8-13,16,21H,3-7,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyRUUWPHIJMSPUCC-OAQYLSRUSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132670385
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25435903
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
CID 100531608
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55350678
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide (CID 94013312) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide?
The InChIKey is RUUWPHIJMSPUCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-3-21(17-8-11-19(30-2)12-9-17)25-23(27)18-10-13-20(24)22(16-18)31(28,29)26-14-6-4-5-7-15-26/h8-13,16,21H,3-7,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide has a molecular weight of 465.02 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide is sourced from PubChem (CID 94013312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).