5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide

C24H32N2O4S — CID 93486725

IUPAC5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C)cc1C
InChIInChI=1S/C24H32N2O4S/c1-17-9-11-21(18(2)15-17)19(3)25-24(27)22-16-20(10-12-23(22)30-4)31(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyYKWPPTCLYUJRNN-IBGZPJMESA-N
MW444.60 g/mol
LogP4.37
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide (PubChem CID 93486725) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
PubChem CID93486725
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C)cc1C
InChIInChI=1S/C24H32N2O4S/c1-17-9-11-21(18(2)15-17)19(3)25-24(27)22-16-20(10-12-23(22)30-4)31(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyYKWPPTCLYUJRNN-IBGZPJMESA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281826
2-methyl-5-piperidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217999
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43885091
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide (CID 93486725) is 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(C)cc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide?
The InChIKey is YKWPPTCLYUJRNN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-9-11-21(18(2)15-17)19(3)25-24(27)22-16-20(10-12-23(22)30-4)31(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,25,27)/t19-/m0/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide has a molecular weight of 444.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 93486725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).