3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide

C28H32N2O4S — CID 43885368

IUPAC3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C28H32N2O4S/c1-21-12-14-23(15-13-21)27(22-10-6-5-7-11-22)29-35(32,33)24-16-17-26(34-2)25(20-24)28(31)30-18-8-3-4-9-19-30/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3
InChIKeyRRAFNTBHNKMDEA-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.09
Rot. Bonds7

About 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide

3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide (PubChem CID 43885368) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
PubChem CID43885368
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C28H32N2O4S/c1-21-12-14-23(15-13-21)27(22-10-6-5-7-11-22)29-35(32,33)24-16-17-26(34-2)25(20-24)28(31)30-18-8-3-4-9-19-30/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3
InChIKeyRRAFNTBHNKMDEA-UHFFFAOYSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 28567240
4-methoxy-3-methyl-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43908516
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530
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)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 30393288
2-methoxy-N-[(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43908141
2-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 93486304

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide (CID 43885368) is 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide?
The InChIKey is RRAFNTBHNKMDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-21-12-14-23(15-13-21)27(22-10-6-5-7-11-22)29-35(32,33)24-16-17-26(34-2)25(20-24)28(31)30-18-8-3-4-9-19-30/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3.
What are the key properties of 3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide?
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide has a molecular weight of 492.64 g/mol, XLogP of 5.09, 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)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 43885368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).