N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide

C34H40N4O4S — CID 166353115

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C34H40N4O4S/c1-23(2)28-14-12-26(13-15-28)21-27-17-19-37(20-18-27)33(39)31-22-30(16-11-24(31)3)43(41,42)35-32-25(4)36(5)38(34(32)40)29-9-7-6-8-10-29/h6-16,22-23,27,35H,17-21H2,1-5H3
InChIKeyDOKIJSKTJAEEHA-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.81
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 166353115) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID166353115
Molecular FormulaC34H40N4O4S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C34H40N4O4S/c1-23(2)28-14-12-26(13-15-28)21-27-17-19-37(20-18-27)33(39)31-22-30(16-11-24(31)3)43(41,42)35-32-25(4)36(5)38(34(32)40)29-9-7-6-8-10-29/h6-16,22-23,27,35H,17-21H2,1-5H3
InChIKeyDOKIJSKTJAEEHA-UHFFFAOYSA-N
XLogP5.81
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzamide
CID 27537577
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25036861
3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
CID 166354438
2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166354208
3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
CID 9234643
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
N-[[1-(2,4-dichlorophenyl)cyclohexyl]methyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzamide
CID 166352284
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide (CID 166353115) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is DOKIJSKTJAEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-23(2)28-14-12-26(13-15-28)21-27-17-19-37(20-18-27)33(39)31-22-30(16-11-24(31)3)43(41,42)35-32-25(4)36(5)38(34(32)40)29-9-7-6-8-10-29/h6-16,22-23,27,35H,17-21H2,1-5H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 600.79 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166353115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).