N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C21H28N6O4S2 — CID 51356975

IUPACN-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1
InChIInChI=1S/C21H28N6O4S2/c1-5-26(3)33(30,31)25-21(22-2)27-15-19(16-9-7-6-8-10-16)20(23-27)17-11-13-18(14-12-17)24-32(4,28)29/h6-14,19,24H,5,15H2,1-4H3,(H,22,25)
InChIKeyOBWQKHFSQZSCGL-UHFFFAOYSA-N
MW492.63 g/mol
LogP1.63
Rot. Bonds7

About N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 51356975) has the molecular formula C21H28N6O4S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID51356975
Molecular FormulaC21H28N6O4S2
Molecular Weight492.63 g/mol
Exact Mass492.16
IUPAC NameN-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1
InChIInChI=1S/C21H28N6O4S2/c1-5-26(3)33(30,31)25-21(22-2)27-15-19(16-9-7-6-8-10-16)20(23-27)17-11-13-18(14-12-17)24-32(4,28)29/h6-14,19,24H,5,15H2,1-4H3,(H,22,25)
InChIKeyOBWQKHFSQZSCGL-UHFFFAOYSA-N
XLogP1.63
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 51.63
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 N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 51356975) is N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(NS(C)(=O)=O)cc2)=N1.
What is the InChIKey of N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is OBWQKHFSQZSCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S2/c1-5-26(3)33(30,31)25-21(22-2)27-15-19(16-9-7-6-8-10-16)20(23-27)17-11-13-18(14-12-17)24-32(4,28)29/h6-14,19,24H,5,15H2,1-4H3,(H,22,25).
What are the key properties of N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 492.63 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 51356975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).