5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

C23H30N2O5S — CID 92671764

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C23H30N2O5S/c1-17(18-8-10-19(29-2)11-9-18)24-23(26)21-16-20(12-13-22(21)30-3)31(27,28)25-14-6-4-5-7-15-25/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyHTHCAKALCAFNPS-QGZVFWFLSA-N
MW446.57 g/mol
LogP3.76
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 92671764) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID92671764
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C23H30N2O5S/c1-17(18-8-10-19(29-2)11-9-18)24-23(26)21-16-20(12-13-22(21)30-3)31(27,28)25-14-6-4-5-7-15-25/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyHTHCAKALCAFNPS-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

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 28631613
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 30382454
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (CID 92671764) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is HTHCAKALCAFNPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17(18-8-10-19(29-2)11-9-18)24-23(26)21-16-20(12-13-22(21)30-3)31(27,28)25-14-6-4-5-7-15-25/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide 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 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 92671764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).