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

C22H27ClN2O4S — CID 95088265

IUPAC(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)c1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)9-5-10-20(16)30(27,28)25-12-6-11-22(2,15-25)21(26)24-14-17-7-4-8-18(13-17)29-3/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyKMMKASYVXUKKCJ-QFIPXVFZSA-N
MW450.99 g/mol
LogP3.76
Rot. Bonds6

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

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088265) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088265
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)c1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)9-5-10-20(16)30(27,28)25-12-6-11-22(2,15-25)21(26)24-14-17-7-4-8-18(13-17)29-3/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyKMMKASYVXUKKCJ-QFIPXVFZSA-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

(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117491
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117490
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
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(3S)-1-(2-chlorobenzoyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087455
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088363
1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440
(3R)-1-(2-chlorophenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088198

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088265) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)c1.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is KMMKASYVXUKKCJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-19(23)9-5-10-20(16)30(27,28)25-12-6-11-22(2,15-25)21(26)24-14-17-7-4-8-18(13-17)29-3/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-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 (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).