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

C22H18ClIN4O2S — CID 25107506

IUPAC(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
InChIKeyWNIKBWSRQFAMIH-HXUWFJFHSA-N
MW564.84 g/mol
LogP4.45
Rot. Bonds4

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

(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 25107506) has the molecular formula C22H18ClIN4O2S and a molecular weight of 564.84 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID25107506
Molecular FormulaC22H18ClIN4O2S
Molecular Weight564.84 g/mol
Exact Mass563.99
IUPAC Name(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
InChIKeyWNIKBWSRQFAMIH-HXUWFJFHSA-N
XLogP4.45
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 25107506) is (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is WNIKBWSRQFAMIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 564.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 25107506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).