2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C25H33ClN2O4S — CID 28631183

IUPAC2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)15-24(19-5-7-20(32-4)8-6-19)27-25(29)22-16-21(9-10-23(22)26)33(30,31)28-13-11-18(3)12-14-28/h5-10,16-18,24H,11-15H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyRLJGREWTQVJJKV-DEOSSOPVSA-N
MW493.07 g/mol
LogP5.29
Rot. Bonds8

About 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 28631183) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID28631183
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)15-24(19-5-7-20(32-4)8-6-19)27-25(29)22-16-21(9-10-23(22)26)33(30,31)28-13-11-18(3)12-14-28/h5-10,16-18,24H,11-15H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyRLJGREWTQVJJKV-DEOSSOPVSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-3-methylbutyl]benzamide
CID 30382454
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 94018529
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
2-chloro-N-(1-methoxypropan-2-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882765
2-chloro-N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43875346
2-chloro-N-[1-(4-ethylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133209970
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100674518
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166535
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 94012776
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43876623
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28575758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 28631183) is 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is RLJGREWTQVJJKV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-17(2)15-24(19-5-7-20(32-4)8-6-19)27-25(29)22-16-21(9-10-23(22)26)33(30,31)28-13-11-18(3)12-14-28/h5-10,16-18,24H,11-15H2,1-4H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 493.07 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 28631183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).