N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide

C24H24ClN5O5S2 — CID 46831253

IUPACN-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1
InChIInChI=1S/C24H24ClN5O5S2/c1-26-23(29-37(34,35)21-14-10-19(25)11-15-21)30-16-24(31,18-6-4-3-5-7-18)22(27-30)17-8-12-20(13-9-17)28-36(2,32)33/h3-15,28,31H,16H2,1-2H3,(H,26,29)
InChIKeyDHAPRSXKCDWBBB-UHFFFAOYSA-N
MW562.07 g/mol
LogP2.58
Rot. Bonds6

About N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide

N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide (PubChem CID 46831253) has the molecular formula C24H24ClN5O5S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide
PubChem CID46831253
Molecular FormulaC24H24ClN5O5S2
Molecular Weight562.07 g/mol
Exact Mass561.09
IUPAC NameN-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1
InChIInChI=1S/C24H24ClN5O5S2/c1-26-23(29-37(34,35)21-14-10-19(25)11-15-21)30-16-24(31,18-6-4-3-5-7-18)22(27-30)17-8-12-20(13-9-17)28-36(2,32)33/h3-15,28,31H,16H2,1-2H3,(H,26,29)
InChIKeyDHAPRSXKCDWBBB-UHFFFAOYSA-N
XLogP2.58
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide (CID 46831253) is N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide is C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide?
The InChIKey is DHAPRSXKCDWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O5S2/c1-26-23(29-37(34,35)21-14-10-19(25)11-15-21)30-16-24(31,18-6-4-3-5-7-18)22(27-30)17-8-12-20(13-9-17)28-36(2,32)33/h3-15,28,31H,16H2,1-2H3,(H,26,29).
What are the key properties of N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide?
N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide has a molecular weight of 562.07 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 46831253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).