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

C17H11ClN6O3S3 — CID 100645181

IUPAC4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN6O3S3/c18-12-8-6-10(7-9-12)13(25)19-15-21-23-17(29-15)30(26,27)24-16-22-20-14(28-16)11-4-2-1-3-5-11/h1-9H,(H,22,24)(H,19,21,25)
InChIKeyGRDTZOJGLHIKIL-UHFFFAOYSA-N
MW478.97 g/mol
LogP3.76
Rot. Bonds6

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

4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100645181) has the molecular formula C17H11ClN6O3S3 and a molecular weight of 478.97 g/mol. Its IUPAC name is 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100645181
Molecular FormulaC17H11ClN6O3S3
Molecular Weight478.97 g/mol
Exact Mass477.97
IUPAC Name4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN6O3S3/c18-12-8-6-10(7-9-12)13(25)19-15-21-23-17(29-15)30(26,27)24-16-22-20-14(28-16)11-4-2-1-3-5-11/h1-9H,(H,22,24)(H,19,21,25)
InChIKeyGRDTZOJGLHIKIL-UHFFFAOYSA-N
XLogP3.76
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
4-chloro-3-[(4-fluorophenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 24649153
6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
5-(benzenesulfonamido)-2-chloro-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100688864
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133160635
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55793963
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100645181) is 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GRDTZOJGLHIKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O3S3/c18-12-8-6-10(7-9-12)13(25)19-15-21-23-17(29-15)30(26,27)24-16-22-20-14(28-16)11-4-2-1-3-5-11/h1-9H,(H,22,24)(H,19,21,25).
What are the key properties of 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 478.97 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100645181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).