5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide

C26H36N2O5S — CID 30382454

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C26H36N2O5S/c1-19(2)17-24(20-9-11-21(32-3)12-10-20)27-26(29)23-18-22(13-14-25(23)33-4)34(30,31)28-15-7-5-6-8-16-28/h9-14,18-19,24H,5-8,15-17H2,1-4H3,(H,27,29)/t24-/m1/s1
InChIKeyNRLRYGWHIKLBAR-XMMPIXPASA-N
MW488.65 g/mol
LogP4.79
Rot. Bonds9

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide (PubChem CID 30382454) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
PubChem CID30382454
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1
InChIInChI=1S/C26H36N2O5S/c1-19(2)17-24(20-9-11-21(32-3)12-10-20)27-26(29)23-18-22(13-14-25(23)33-4)34(30,31)28-15-7-5-6-8-16-28/h9-14,18-19,24H,5-8,15-17H2,1-4H3,(H,27,29)/t24-/m1/s1
InChIKeyNRLRYGWHIKLBAR-XMMPIXPASA-N
XLogP4.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28631183
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133184802
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 28631613
2-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 93486304
2-methoxy-N-[(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43908141

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide (CID 30382454) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide is COc1ccc([C@@H](CC(C)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)-3-methylbutyl]benzamide?
The InChIKey is NRLRYGWHIKLBAR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-19(2)17-24(20-9-11-21(32-3)12-10-20)27-26(29)23-18-22(13-14-25(23)33-4)34(30,31)28-15-7-5-6-8-16-28/h9-14,18-19,24H,5-8,15-17H2,1-4H3,(H,27,29)/t24-/m1/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide has a molecular weight of 488.65 g/mol, XLogP of 4.79, 9 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)-3-methylbutyl]benzamide is sourced from PubChem (CID 30382454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).