4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C18H15ClN4O3S3 — CID 100527080

IUPAC4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1
InChIInChI=1S/C18H15ClN4O3S3/c1-2-10-27-18-22-21-17(28-18)20-16(24)12-8-9-14(19)15(11-12)29(25,26)23-13-6-4-3-5-7-13/h2-9,11,23H,1,10H2,(H,20,21,24)
InChIKeyWXPVXOKLROWKNQ-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.52
Rot. Bonds8

About 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100527080) has the molecular formula C18H15ClN4O3S3 and a molecular weight of 467.00 g/mol. Its IUPAC name is 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100527080
Molecular FormulaC18H15ClN4O3S3
Molecular Weight467.00 g/mol
Exact Mass466.00
IUPAC Name4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1
InChIInChI=1S/C18H15ClN4O3S3/c1-2-10-27-18-22-21-17(28-18)20-16(24)12-8-9-14(19)15(11-12)29(25,26)23-13-6-4-3-5-7-13/h2-9,11,23H,1,10H2,(H,20,21,24)
InChIKeyWXPVXOKLROWKNQ-UHFFFAOYSA-N
XLogP4.52
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
4-chloro-3-[(4-fluorophenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 24649153
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100701826
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4803183
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 29407190
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100527080) is 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1.
What is the InChIKey of 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is WXPVXOKLROWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S3/c1-2-10-27-18-22-21-17(28-18)20-16(24)12-8-9-14(19)15(11-12)29(25,26)23-13-6-4-3-5-7-13/h2-9,11,23H,1,10H2,(H,20,21,24).
What are the key properties of 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 467.00 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100527080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).