5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide

C25H33N3O5S — CID 43882697

IUPAC5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C25H33N3O5S/c1-4-18(2)26-24(29)20-11-7-8-12-22(20)27-25(30)21-17-19(13-14-23(21)33-3)34(31,32)28-15-9-5-6-10-16-28/h7-8,11-14,17-18H,4-6,9-10,15-16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyBBWVNIWDDARXMR-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.04
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide (PubChem CID 43882697) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide
PubChem CID43882697
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C25H33N3O5S/c1-4-18(2)26-24(29)20-11-7-8-12-22(20)27-25(30)21-17-19(13-14-23(21)33-3)34(31,32)28-15-9-5-6-10-16-28/h7-8,11-14,17-18H,4-6,9-10,15-16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyBBWVNIWDDARXMR-UHFFFAOYSA-N
XLogP4.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 51904194
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
N-butan-2-yl-2-[(2-methoxybenzoyl)amino]benzamide
CID 3936748
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
2-methoxy-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28575609
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
2-methoxy-5-(4-methylpiperidin-1-yl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 28591285
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
2-methoxy-5-(4-methylpiperidin-1-yl)sulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 28591252

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide (CID 43882697) is 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide is CCC(C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide?
The InChIKey is BBWVNIWDDARXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-18(2)26-24(29)20-11-7-8-12-22(20)27-25(30)21-17-19(13-14-23(21)33-3)34(31,32)28-15-9-5-6-10-16-28/h7-8,11-14,17-18H,4-6,9-10,15-16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide has a molecular weight of 487.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide is sourced from PubChem (CID 43882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).