(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide

C23H26N4O4S — CID 39877381

IUPAC(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-11-5-3-6-12-19)24-22(28)18-10-9-15-26(16-18)32(30,31)20-13-7-4-8-14-20/h3-8,11-14,18H,9-10,15-16H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyCLAVRCZQCGVPTH-SFHVURJKSA-N
MW454.55 g/mol
LogP2.52
Rot. Bonds5

About (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide (PubChem CID 39877381) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
PubChem CID39877381
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-11-5-3-6-12-19)24-22(28)18-10-9-15-26(16-18)32(30,31)20-13-7-4-8-14-20/h3-8,11-14,18H,9-10,15-16H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyCLAVRCZQCGVPTH-SFHVURJKSA-N
XLogP2.52
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802295
1-(4-chlorophenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 2321919
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
CID 98194045
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide
CID 100662005
1-(3,4-dimethoxyphenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 43926637
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601107
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide (CID 39877381) is (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide is Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide?
The InChIKey is CLAVRCZQCGVPTH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-11-5-3-6-12-19)24-22(28)18-10-9-15-26(16-18)32(30,31)20-13-7-4-8-14-20/h3-8,11-14,18H,9-10,15-16H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39877381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).