3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide

C23H30N2O3S — CID 53285860

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-17-11-12-22(18(2)15-17)19(3)24-23(26)20-9-8-10-21(16-20)29(27,28)25-13-6-4-5-7-14-25/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,24,26)
InChIKeyQDVCNALMQCLCLT-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.36
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide (PubChem CID 53285860) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
PubChem CID53285860
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-17-11-12-22(18(2)15-17)19(3)24-23(26)20-9-8-10-21(16-20)29(27,28)25-13-6-4-5-7-14-25/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,24,26)
InChIKeyQDVCNALMQCLCLT-UHFFFAOYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132661342
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55579424
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
CID 99130925
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 51533910

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide (CID 53285860) is 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide is Cc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(C)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is QDVCNALMQCLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-11-12-22(18(2)15-17)19(3)24-23(26)20-9-8-10-21(16-20)29(27,28)25-13-6-4-5-7-14-25/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 414.57 g/mol, XLogP of 4.36, 5 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-[1-(2,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 53285860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).