3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

C33H39N5O4S — CID 166354438

IUPAC3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCNCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H39N5O4S/c1-22-12-17-27(43(41,42)35-30-23(2)36(6)38(32(30)40)26-10-8-7-9-11-26)20-28(22)31(39)37-19-18-34-21-29(37)24-13-15-25(16-14-24)33(3,4)5/h7-17,20,29,34-35H,18-19,21H2,1-6H3
InChIKeyNAKREFKIQPVGQF-UHFFFAOYSA-N
MW601.77 g/mol
LogP4.68
Rot. Bonds6

About 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide (PubChem CID 166354438) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
PubChem CID166354438
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCNCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H39N5O4S/c1-22-12-17-27(43(41,42)35-30-23(2)36(6)38(32(30)40)26-10-8-7-9-11-26)20-28(22)31(39)37-19-18-34-21-29(37)24-13-15-25(16-14-24)33(3,4)5/h7-17,20,29,34-35H,18-19,21H2,1-6H3
InChIKeyNAKREFKIQPVGQF-UHFFFAOYSA-N
XLogP4.68
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.77
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
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
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25038679
(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25036861
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 25358875
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 42910837
N-(4-fluorophenyl)-4-methyl-3-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119470414
N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 55453057
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide (CID 166354438) is 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCNCC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is NAKREFKIQPVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-22-12-17-27(43(41,42)35-30-23(2)36(6)38(32(30)40)26-10-8-7-9-11-26)20-28(22)31(39)37-19-18-34-21-29(37)24-13-15-25(16-14-24)33(3,4)5/h7-17,20,29,34-35H,18-19,21H2,1-6H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 601.77 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)piperazine-1-carbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 166354438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).