(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H27ClN2O4S — CID 95088155

IUPAC(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)6-4-7-20(16)30(27,28)25-13-5-12-22(2,15-25)21(26)24-14-17-8-10-18(29-3)11-9-17/h4,6-11H,5,12-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyROQYKYVHROJCOY-JOCHJYFZSA-N
MW450.99 g/mol
LogP3.76
Rot. Bonds6

About (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088155) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088155
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)6-4-7-20(16)30(27,28)25-13-5-12-22(2,15-25)21(26)24-14-17-8-10-18(29-3)11-9-17/h4,6-11H,5,12-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyROQYKYVHROJCOY-JOCHJYFZSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088265
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 53070929
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117491
(3S)-1-(2-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087341

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088155) is (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)cc1.
What is the InChIKey of (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is ROQYKYVHROJCOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-19(23)6-4-7-20(16)30(27,28)25-13-5-12-22(2,15-25)21(26)24-14-17-8-10-18(29-3)11-9-17/h4,6-11H,5,12-15H2,1-3H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).