N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C23H20N4O3S2 — CID 100509862

IUPACN-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C23H20N4O3S2/c1-16-12-14-19(15-13-16)21(28)24-22-25-26-23(31-22)32(29,30)27-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20,27H,1H3,(H,24,25,28)
InChIKeyDIMCLVMNWGJTPA-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.17
Rot. Bonds7

About N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100509862) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100509862
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC NameN-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)s2)cc1
InChIInChI=1S/C23H20N4O3S2/c1-16-12-14-19(15-13-16)21(28)24-22-25-26-23(31-22)32(29,30)27-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20,27H,1H3,(H,24,25,28)
InChIKeyDIMCLVMNWGJTPA-UHFFFAOYSA-N
XLogP4.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100626439
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 71946256
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100509862) is N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is DIMCLVMNWGJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-16-12-14-19(15-13-16)21(28)24-22-25-26-23(31-22)32(29,30)27-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20,27H,1H3,(H,24,25,28).
What are the key properties of N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 464.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100509862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).