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

C24H32N2O3S — CID 28635502

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1
InChIInChI=1S/C24H32N2O3S/c1-17-9-12-22(19(3)15-17)20(4)25-24(27)21-11-10-18(2)23(16-21)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m1/s1
InChIKeyHOWCSSGKPQKKSM-HXUWFJFHSA-N
MW428.60 g/mol
LogP4.67
Rot. Bonds5

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

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide (PubChem CID 28635502) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
PubChem CID28635502
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1
InChIInChI=1S/C24H32N2O3S/c1-17-9-12-22(19(3)15-17)20(4)25-24(27)21-11-10-18(2)23(16-21)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m1/s1
InChIKeyHOWCSSGKPQKKSM-HXUWFJFHSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968747
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26172084
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968784
N-(1-amino-4-methylpentan-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 119588472
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 93486226

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide (CID 28635502) is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide?
The InChIKey is HOWCSSGKPQKKSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-17-9-12-22(19(3)15-17)20(4)25-24(27)21-11-10-18(2)23(16-21)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide has a molecular weight of 428.60 g/mol, XLogP of 4.67, 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-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 28635502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).