3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide

C23H30N2O5S — CID 100768633

IUPAC3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2OC)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-21(19)29-2)24-31(27,28)18-12-13-22(30-3)20(16-18)23(26)25-14-8-4-5-9-15-25/h6-7,10-13,16-17,24H,4-5,8-9,14-15H2,1-3H3/t17-/m1/s1
InChIKeyWPEWAIPZTPVOLR-QGZVFWFLSA-N
MW446.57 g/mol
LogP3.76
Rot. Bonds7

About 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide

3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 100768633) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
PubChem CID100768633
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2OC)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-21(19)29-2)24-31(27,28)18-12-13-22(30-3)20(16-18)23(26)25-14-8-4-5-9-15-25/h6-7,10-13,16-17,24H,4-5,8-9,14-15H2,1-3H3/t17-/m1/s1
InChIKeyWPEWAIPZTPVOLR-QGZVFWFLSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.76
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
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
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
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
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 99130763

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide (CID 100768633) is 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2OC)cc1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is WPEWAIPZTPVOLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-21(19)29-2)24-31(27,28)18-12-13-22(30-3)20(16-18)23(26)25-14-8-4-5-9-15-25/h6-7,10-13,16-17,24H,4-5,8-9,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide?
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 100768633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).