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

C22H27ClN2O4S — CID 53070929

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)5-4-6-20(16)30(27,28)25-13-11-22(2,12-14-25)21(26)24-15-17-7-9-18(29-3)10-8-17/h4-10H,11-15H2,1-3H3,(H,24,26)
InChIKeyVGFILGNSCWMLBJ-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.76
Rot. Bonds6

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

1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 53070929) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID53070929
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-16-19(23)5-4-6-20(16)30(27,28)25-13-11-22(2,12-14-25)21(26)24-15-17-7-9-18(29-3)10-8-17/h4-10H,11-15H2,1-3H3,(H,24,26)
InChIKeyVGFILGNSCWMLBJ-UHFFFAOYSA-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
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088265
1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999374
1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
N-[(4-methoxyphenyl)methyl]-4-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 52999363
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088208
N-[(4-methoxyphenyl)methyl]-4-methyl-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 52999111
(3S)-1-(2-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087341
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
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 53070929) is 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide is COc1ccc(CNC(=O)C2(C)CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is VGFILGNSCWMLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-19(23)5-4-6-20(16)30(27,28)25-13-11-22(2,12-14-25)21(26)24-15-17-7-9-18(29-3)10-8-17/h4-10H,11-15H2,1-3H3,(H,24,26).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-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 1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 53070929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).