3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide

C24H32N2O4S — CID 100735815

IUPAC3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCCc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-4-19-9-11-20(12-10-19)18(2)25-31(28,29)21-13-14-23(30-3)22(17-21)24(27)26-15-7-5-6-8-16-26/h9-14,17-18,25H,4-8,15-16H2,1-3H3/t18-/m0/s1
InChIKeySYNAEDGBLZUKLO-SFHVURJKSA-N
MW444.60 g/mol
LogP4.31
Rot. Bonds7

About 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide

3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 100735815) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID100735815
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCCc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-4-19-9-11-20(12-10-19)18(2)25-31(28,29)21-13-14-23(30-3)22(17-21)24(27)26-15-7-5-6-8-16-26/h9-14,17-18,25H,4-8,15-16H2,1-3H3/t18-/m0/s1
InChIKeySYNAEDGBLZUKLO-SFHVURJKSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 30393288
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946
4-methoxy-N-[(2S)-1-methoxypropan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 40769366
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 99130763
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide (CID 100735815) is 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide is CCc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is SYNAEDGBLZUKLO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-4-19-9-11-20(12-10-19)18(2)25-31(28,29)21-13-14-23(30-3)22(17-21)24(27)26-15-7-5-6-8-16-26/h9-14,17-18,25H,4-8,15-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide?
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100735815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).