3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide

C24H32N2O5S — CID 30393288

IUPAC3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O5S/c1-4-31-20-11-9-19(10-12-20)18(2)25-32(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-/m1/s1
InChIKeyBLRZDWOAOALMEF-GOSISDBHSA-N
MW460.60 g/mol
LogP4.15
Rot. Bonds8

About 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide

3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 30393288) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID30393288
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H32N2O5S/c1-4-31-20-11-9-19(10-12-20)18(2)25-32(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-/m1/s1
InChIKeyBLRZDWOAOALMEF-GOSISDBHSA-N
XLogP4.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 99130763
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
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
N-ethyl-2-methoxy-5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]benzamide
CID 94019786
N-[1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 22204767
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide (CID 30393288) is 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide is CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is BLRZDWOAOALMEF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-31-20-11-9-19(10-12-20)18(2)25-32(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-/m1/s1.
What are the key properties of 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide?
3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 460.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 30393288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).