(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide

C25H25ClFN5O4S2 — CID 169235661

IUPAC(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCN(CCS(N)(=O)=O)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C25H25ClFN5O4S2/c1-31(15-16-37(28,33)34)25(30-38(35,36)22-13-9-20(26)10-14-22)32-17-23(18-5-3-2-4-6-18)24(29-32)19-7-11-21(27)12-8-19/h2-14,23H,15-17H2,1H3,(H2,28,33,34)/b30-25-/t23-/m1/s1
InChIKeyJTRBTOFFDWJWRI-GJJRTCBASA-N
MW578.09 g/mol
LogP3.25
Rot. Bonds7

About (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide

(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235661) has the molecular formula C25H25ClFN5O4S2 and a molecular weight of 578.09 g/mol. Its IUPAC name is (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID169235661
Molecular FormulaC25H25ClFN5O4S2
Molecular Weight578.09 g/mol
Exact Mass577.10
IUPAC Name(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCN(CCS(N)(=O)=O)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C25H25ClFN5O4S2/c1-31(15-16-37(28,33)34)25(30-38(35,36)22-13-9-20(26)10-14-22)32-17-23(18-5-3-2-4-6-18)24(29-32)19-7-11-21(27)12-8-19/h2-14,23H,15-17H2,1H3,(H2,28,33,34)/b30-25-/t23-/m1/s1
InChIKeyJTRBTOFFDWJWRI-GJJRTCBASA-N
XLogP3.25
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.09
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 169235661) is (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide is CN(CCS(N)(=O)=O)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JTRBTOFFDWJWRI-GJJRTCBASA-N. The full InChI is InChI=1S/C25H25ClFN5O4S2/c1-31(15-16-37(28,33)34)25(30-38(35,36)22-13-9-20(26)10-14-22)32-17-23(18-5-3-2-4-6-18)24(29-32)19-7-11-21(27)12-8-19/h2-14,23H,15-17H2,1H3,(H2,28,33,34)/b30-25-/t23-/m1/s1.
What are the key properties of (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
(4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 578.09 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N'-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).