(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide

C25H25Cl2N5O4S2 — CID 170164544

IUPAC(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCC(C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)S(N)(=O)=O
InChIInChI=1S/C25H25Cl2N5O4S2/c1-17(37(28,33)34)15-29-25(31-38(35,36)22-13-11-21(27)12-14-22)32-16-23(18-5-3-2-4-6-18)24(30-32)19-7-9-20(26)10-8-19/h2-14,17,23H,15-16H2,1H3,(H,29,31)(H2,28,33,34)/t17?,23-/m0/s1
InChIKeyURZADDBTBIDKPQ-VXLWULRPSA-N
MW594.55 g/mol
LogP3.81
Rot. Bonds7

About (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 170164544) has the molecular formula C25H25Cl2N5O4S2 and a molecular weight of 594.55 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID170164544
Molecular FormulaC25H25Cl2N5O4S2
Molecular Weight594.55 g/mol
Exact Mass593.07
IUPAC Name(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCC(C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)S(N)(=O)=O
InChIInChI=1S/C25H25Cl2N5O4S2/c1-17(37(28,33)34)15-29-25(31-38(35,36)22-13-11-21(27)12-14-22)32-16-23(18-5-3-2-4-6-18)24(30-32)19-7-9-20(26)10-8-19/h2-14,17,23H,15-16H2,1H3,(H,29,31)(H2,28,33,34)/t17?,23-/m0/s1
InChIKeyURZADDBTBIDKPQ-VXLWULRPSA-N
XLogP3.81
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide (CID 170164544) is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide is CC(C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)S(N)(=O)=O.
What is the InChIKey of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is URZADDBTBIDKPQ-VXLWULRPSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4S2/c1-17(37(28,33)34)15-29-25(31-38(35,36)22-13-11-21(27)12-14-22)32-16-23(18-5-3-2-4-6-18)24(30-32)19-7-9-20(26)10-8-19/h2-14,17,23H,15-16H2,1H3,(H,29,31)(H2,28,33,34)/t17?,23-/m0/s1.
What are the key properties of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide?
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 594.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 170164544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).