(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide

C21H25ClN2O4S — CID 95088363

IUPAC(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H25ClN2O4S/c1-21(20(25)23-14-16-7-4-3-5-8-16)11-6-12-24(15-21)29(26,27)19-13-17(22)9-10-18(19)28-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyJYPHMDDCKDLIMS-OAQYLSRUSA-N
MW436.96 g/mol
LogP3.46
Rot. Bonds6

About (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide

(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide (PubChem CID 95088363) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
PubChem CID95088363
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H25ClN2O4S/c1-21(20(25)23-14-16-7-4-3-5-8-16)11-6-12-24(15-21)29(26,27)19-13-17(22)9-10-18(19)28-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyJYPHMDDCKDLIMS-OAQYLSRUSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117491
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088265
(3R)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088355
(3S)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088354
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide (CID 95088363) is (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide is COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1.
What is the InChIKey of (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
The InChIKey is JYPHMDDCKDLIMS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-21(20(25)23-14-16-7-4-3-5-8-16)11-6-12-24(15-21)29(26,27)19-13-17(22)9-10-18(19)28-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide?
(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).