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

C16H13ClN4O3S2 — CID 22517479

IUPAC4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C16H13ClN4O3S2/c1-10-3-2-4-13(9-10)21-26(23,24)16-20-19-15(25-16)18-14(22)11-5-7-12(17)8-6-11/h2-9,21H,1H3,(H,18,19,22)
InChIKeyMBPORUAFEJXKAQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.55
Rot. Bonds5

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

4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22517479) has the molecular formula C16H13ClN4O3S2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22517479
Molecular FormulaC16H13ClN4O3S2
Molecular Weight408.89 g/mol
Exact Mass408.01
IUPAC Name4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C16H13ClN4O3S2/c1-10-3-2-4-13(9-10)21-26(23,24)16-20-19-15(25-16)18-14(22)11-5-7-12(17)8-6-11/h2-9,21H,1H3,(H,18,19,22)
InChIKeyMBPORUAFEJXKAQ-UHFFFAOYSA-N
XLogP3.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22517479) is 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MBPORUAFEJXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S2/c1-10-3-2-4-13(9-10)21-26(23,24)16-20-19-15(25-16)18-14(22)11-5-7-12(17)8-6-11/h2-9,21H,1H3,(H,18,19,22).
What are the key properties of 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22517479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).