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

C25H33ClN2O4S — CID 46763173

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-18(2)16-24(19-8-10-20(32-3)11-9-19)27-25(29)22-17-21(12-13-23(22)26)33(30,31)28-14-6-4-5-7-15-28/h8-13,17-18,24H,4-7,14-16H2,1-3H3,(H,27,29)
InChIKeyRMWOFEISEZWRRY-UHFFFAOYSA-N
MW493.07 g/mol
LogP5.43
Rot. Bonds8

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

5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide (PubChem CID 46763173) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
PubChem CID46763173
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-18(2)16-24(19-8-10-20(32-3)11-9-19)27-25(29)22-17-21(12-13-23(22)26)33(30,31)28-14-6-4-5-7-15-28/h8-13,17-18,24H,4-7,14-16H2,1-3H3,(H,27,29)
InChIKeyRMWOFEISEZWRRY-UHFFFAOYSA-N
XLogP5.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 30382454
2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28631183
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100674518
2-chloro-N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43875346
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide (CID 46763173) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide is COc1ccc(C(CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The InChIKey is RMWOFEISEZWRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-18(2)16-24(19-8-10-20(32-3)11-9-19)27-25(29)22-17-21(12-13-23(22)26)33(30,31)28-14-6-4-5-7-15-28/h8-13,17-18,24H,4-7,14-16H2,1-3H3,(H,27,29).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide has a molecular weight of 493.07 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide is sourced from PubChem (CID 46763173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).