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

C23H30N2O3S — CID 99131768

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-22(19-13-11-18(2)12-14-19)24-23(26)20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyKFUDTHRHLRJNFK-JOCHJYFZSA-N
MW414.57 g/mol
LogP4.44
Rot. Bonds6

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

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide (PubChem CID 99131768) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
PubChem CID99131768
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-22(19-13-11-18(2)12-14-19)24-23(26)20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyKFUDTHRHLRJNFK-JOCHJYFZSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132661342
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191648
N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133159976
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
N-[1-(2,4-dimethylphenyl)propyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 132668513
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide (CID 99131768) is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide is CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?
The InChIKey is KFUDTHRHLRJNFK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-22(19-13-11-18(2)12-14-19)24-23(26)20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26)/t22-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide has a molecular weight of 414.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide is sourced from PubChem (CID 99131768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).