3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C24H27BrN4O4S — CID 2427885

IUPAC3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1c(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H27BrN4O4S/c1-16-9-11-28(12-10-16)34(32,33)21-14-18(13-19(25)15-21)23(30)26-22-17(2)27(3)29(24(22)31)20-7-5-4-6-8-20/h4-8,13-16H,9-12H2,1-3H3,(H,26,30)
InChIKeyJWZPGTXVPDQWBA-UHFFFAOYSA-N
MW547.48 g/mol
LogP3.92
Rot. Bonds5

About 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 2427885) has the molecular formula C24H27BrN4O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID2427885
Molecular FormulaC24H27BrN4O4S
Molecular Weight547.48 g/mol
Exact Mass546.09
IUPAC Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1c(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H27BrN4O4S/c1-16-9-11-28(12-10-16)34(32,33)21-14-18(13-19(25)15-21)23(30)26-22-17(2)27(3)29(24(22)31)20-7-5-4-6-8-20/h4-8,13-16H,9-12H2,1-3H3,(H,26,30)
InChIKeyJWZPGTXVPDQWBA-UHFFFAOYSA-N
XLogP3.92
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(3S)-1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
CID 39877381
4-(cyclopropylsulfamoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 30683562
1-(4-chlorophenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 2321919
N-(1H-benzimidazol-2-yl)-3-bromo-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2161818
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987
4-[cyclohexyl(methyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 60617104
(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
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110824890
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
CID 17458410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 2427885) is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1c(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is JWZPGTXVPDQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O4S/c1-16-9-11-28(12-10-16)34(32,33)21-14-18(13-19(25)15-21)23(30)26-22-17(2)27(3)29(24(22)31)20-7-5-4-6-8-20/h4-8,13-16H,9-12H2,1-3H3,(H,26,30).
What are the key properties of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 547.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2427885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).