5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C20H19ClN4O3S3 — CID 4803183

IUPAC5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1
InChIInChI=1S/C20H19ClN4O3S3/c1-3-11-29-20-24-23-19(30-20)22-18(26)16-12-15(9-10-17(16)21)31(27,28)25(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3,(H,22,23,26)
InChIKeyLGCVREFVKSTHKS-UHFFFAOYSA-N
MW495.05 g/mol
LogP4.54
Rot. Bonds9

About 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 4803183) has the molecular formula C20H19ClN4O3S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID4803183
Molecular FormulaC20H19ClN4O3S3
Molecular Weight495.05 g/mol
Exact Mass494.03
IUPAC Name5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1
InChIInChI=1S/C20H19ClN4O3S3/c1-3-11-29-20-24-23-19(30-20)22-18(26)16-12-15(9-10-17(16)21)31(27,28)25(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3,(H,22,23,26)
InChIKeyLGCVREFVKSTHKS-UHFFFAOYSA-N
XLogP4.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.54
H-Bond Donors ≤ 51
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

2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4787976
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5009246
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
CID 2484826
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277
2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16550788
2-(methanesulfonamido)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100595501
4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100527080
N-(3-acetylphenyl)-5-[benzyl(methyl)sulfamoyl]-2-chlorobenzamide
CID 2404495
N-(2-amino-2-oxo-1-phenylethyl)-5-[benzyl(methyl)sulfamoyl]-2-chlorobenzamide
CID 17425706
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
CID 100646698
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 4803183) is 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1.
What is the InChIKey of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LGCVREFVKSTHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3/c1-3-11-29-20-24-23-19(30-20)22-18(26)16-12-15(9-10-17(16)21)31(27,28)25(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3,(H,22,23,26).
What are the key properties of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 495.05 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 4803183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).