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

C24H23F2N5O4S2 — CID 169235186

IUPAC(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESNS(=O)(=O)CC/N=C(/NS(=O)(=O)c1ccc(F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H23F2N5O4S2/c25-19-8-6-18(7-9-19)23-22(17-4-2-1-3-5-17)16-31(29-23)24(28-14-15-36(27,32)33)30-37(34,35)21-12-10-20(26)11-13-21/h1-13,22H,14-16H2,(H,28,30)(H2,27,32,33)/t22-/m1/s1
InChIKeyCGKYFEKGSIPMRZ-JOCHJYFZSA-N
MW547.61 g/mol
LogP2.39
Rot. Bonds7

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

(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235186) has the molecular formula C24H23F2N5O4S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID169235186
Molecular FormulaC24H23F2N5O4S2
Molecular Weight547.61 g/mol
Exact Mass547.12
IUPAC Name(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESNS(=O)(=O)CC/N=C(/NS(=O)(=O)c1ccc(F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H23F2N5O4S2/c25-19-8-6-18(7-9-19)23-22(17-4-2-1-3-5-17)16-31(29-23)24(28-14-15-36(27,32)33)30-37(34,35)21-12-10-20(26)11-13-21/h1-13,22H,14-16H2,(H,28,30)(H2,27,32,33)/t22-/m1/s1
InChIKeyCGKYFEKGSIPMRZ-JOCHJYFZSA-N
XLogP2.39
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235556
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N'-[(2S)-3-methyl-2-(sulfamoylamino)butyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235688
5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide
CID 169235073
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235649
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
CID 174140461
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 169235186) is (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide is NS(=O)(=O)CC/N=C(/NS(=O)(=O)c1ccc(F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CGKYFEKGSIPMRZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23F2N5O4S2/c25-19-8-6-18(7-9-19)23-22(17-4-2-1-3-5-17)16-31(29-23)24(28-14-15-36(27,32)33)30-37(34,35)21-12-10-20(26)11-13-21/h1-13,22H,14-16H2,(H,28,30)(H2,27,32,33)/t22-/m1/s1.
What are the key properties of (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 547.61 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).