(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H27N3O4S — CID 125072575

IUPAC(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)cc1
InChIInChI=1S/C22H27N3O4S/c1-16-6-12-20(13-7-16)30(28,29)25-14-4-5-18(15-25)21(26)23-19-10-8-17(9-11-19)22(27)24(2)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyGGHOTIGNRPTGKW-SFHVURJKSA-N
MW429.54 g/mol
LogP2.74
Rot. Bonds5

About (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125072575) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125072575
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)cc1
InChIInChI=1S/C22H27N3O4S/c1-16-6-12-20(13-7-16)30(28,29)25-14-4-5-18(15-25)21(26)23-19-10-8-17(9-11-19)22(27)24(2)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyGGHOTIGNRPTGKW-SFHVURJKSA-N
XLogP2.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
(3S)-N-(4-cyclohexylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1455619
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 100525168
(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide
CID 125047577
(3R)-1-(dimethylsulfamoyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 93487555

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125072575) is (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)cc1.
What is the InChIKey of (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GGHOTIGNRPTGKW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-6-12-20(13-7-16)30(28,29)25-14-4-5-18(15-25)21(26)23-19-10-8-17(9-11-19)22(27)24(2)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).