2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H19ClN4O3S2 — CID 133160026

IUPAC2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c2ccccc2)c1
InChIInChI=1S/C23H19ClN4O3S2/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)28-33(30,31)23-27-26-22(32-23)25-21(29)18-12-5-6-13-19(18)24/h2-14,20,28H,1H3,(H,25,26,29)
InChIKeyWLJSFXMNKHETEE-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.82
Rot. Bonds7

About 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133160026) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133160026
Molecular FormulaC23H19ClN4O3S2
Molecular Weight499.02 g/mol
Exact Mass498.06
IUPAC Name2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c2ccccc2)c1
InChIInChI=1S/C23H19ClN4O3S2/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)28-33(30,31)23-27-26-22(32-23)25-21(29)18-12-5-6-13-19(18)24/h2-14,20,28H,1H3,(H,25,26,29)
InChIKeyWLJSFXMNKHETEE-UHFFFAOYSA-N
XLogP4.82
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.82
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-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100626439
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187457
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133160026) is 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(C(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c2ccccc2)c1.
What is the InChIKey of 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WLJSFXMNKHETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)28-33(30,31)23-27-26-22(32-23)25-21(29)18-12-5-6-13-19(18)24/h2-14,20,28H,1H3,(H,25,26,29).
What are the key properties of 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 499.02 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133160026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).