N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C25H24N4O3S2 — CID 133219186

IUPACN-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)c(C)c1
InChIInChI=1S/C25H24N4O3S2/c1-16-13-14-20(18(3)15-16)22(19-10-5-4-6-11-19)29-34(31,32)25-28-27-24(33-25)26-23(30)21-12-8-7-9-17(21)2/h4-15,22,29H,1-3H3,(H,26,27,30)
InChIKeyHIFVOCWRFKQEDU-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.78
Rot. Bonds7

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

N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 133219186) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID133219186
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)c(C)c1
InChIInChI=1S/C25H24N4O3S2/c1-16-13-14-20(18(3)15-16)22(19-10-5-4-6-11-19)29-34(31,32)25-28-27-24(33-25)26-23(30)21-12-8-7-9-17(21)2/h4-15,22,29H,1-3H3,(H,26,27,30)
InChIKeyHIFVOCWRFKQEDU-UHFFFAOYSA-N
XLogP4.78
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.78
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
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187457
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100626439

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 133219186) is N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)c(C)c1.
What is the InChIKey of N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is HIFVOCWRFKQEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16-13-14-20(18(3)15-16)22(19-10-5-4-6-11-19)29-34(31,32)25-28-27-24(33-25)26-23(30)21-12-8-7-9-17(21)2/h4-15,22,29H,1-3H3,(H,26,27,30).
What are the key properties of N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 492.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 133219186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).