2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide

C29H27Cl2FN4O4S — CID 166354208

IUPAC2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4F)C3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27Cl2FN4O4S/c1-18-27(29(38)36(34(18)2)22-9-4-3-5-10-22)33-41(39,40)25-16-21(15-23(30)26(25)31)28(37)35-13-12-19(17-35)14-20-8-6-7-11-24(20)32/h3-11,15-16,19,33H,12-14,17H2,1-2H3
InChIKeyHFIXJAYHPDAUBT-UHFFFAOYSA-N
MW617.53 g/mol
LogP5.44
Rot. Bonds7

About 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide

2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 166354208) has the molecular formula C29H27Cl2FN4O4S and a molecular weight of 617.53 g/mol. Its IUPAC name is 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID166354208
Molecular FormulaC29H27Cl2FN4O4S
Molecular Weight617.53 g/mol
Exact Mass616.11
IUPAC Name2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4F)C3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27Cl2FN4O4S/c1-18-27(29(38)36(34(18)2)22-9-4-3-5-10-22)33-41(39,40)25-16-21(15-23(30)26(25)31)28(37)35-13-12-19(17-35)14-20-8-6-7-11-24(20)32/h3-11,15-16,19,33H,12-14,17H2,1-2H3
InChIKeyHFIXJAYHPDAUBT-UHFFFAOYSA-N
XLogP5.44
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 166347615
3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24686742
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25037294
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
(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 36653674
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-ethyl-N-phenylbenzamide
CID 2335058
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide (CID 166354208) is 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4F)C3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is HFIXJAYHPDAUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4S/c1-18-27(29(38)36(34(18)2)22-9-4-3-5-10-22)33-41(39,40)25-16-21(15-23(30)26(25)31)28(37)35-13-12-19(17-35)14-20-8-6-7-11-24(20)32/h3-11,15-16,19,33H,12-14,17H2,1-2H3.
What are the key properties of 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 617.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166354208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).