N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C21H23FN4O3S2 — CID 24549148

IUPACN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30)
InChIKeyPGDHZGFFVOGRLA-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.63
Rot. Bonds8

About N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24549148) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24549148
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30)
InChIKeyPGDHZGFFVOGRLA-UHFFFAOYSA-N
XLogP3.63
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55432850
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,5-difluorobenzamide
CID 26423277
3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24538472
N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18145782
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-fluorobenzamide
CID 7603385
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)propanamide
CID 31747284
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 26423929
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24548750
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,5-dimethylbenzamide
CID 9474464
5-(diethylsulfamoyl)-1-methyl-N-[(4-methylphenyl)methyl]indole-2-carboxamide
CID 50802016
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24549148) is N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is PGDHZGFFVOGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).