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

C19H18N4O3S3 — CID 2102311

IUPAC3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIInChI=1S/C19H18N4O3S3/c1-3-12-27-19-22-21-18(28-19)20-17(24)14-8-7-11-16(13-14)29(25,26)23(2)15-9-5-4-6-10-15/h3-11,13H,1,12H2,2H3,(H,20,21,24)
InChIKeyCTDRRYIPQMAFJO-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.89
Rot. Bonds8

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

3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2102311) has the molecular formula C19H18N4O3S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2102311
Molecular FormulaC19H18N4O3S3
Molecular Weight446.58 g/mol
Exact Mass446.05
IUPAC Name3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIInChI=1S/C19H18N4O3S3/c1-3-12-27-19-22-21-18(28-19)20-17(24)14-8-7-11-16(13-14)29(25,26)23(2)15-9-5-4-6-10-15/h3-11,13H,1,12H2,2H3,(H,20,21,24)
InChIKeyCTDRRYIPQMAFJO-UHFFFAOYSA-N
XLogP3.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.89
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1309961
N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide
CID 1615340
4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2210290
3-Methyl-N-{5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 16017527
4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 1292135
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
N-({4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamothioyl)-4-fluorobenzamide
CID 1946732
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2094245
4-[ethyl(phenyl)sulfamoyl]-N-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2155656
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 2161611
4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 2384970
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2441045

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2102311) is 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1.
What is the InChIKey of 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CTDRRYIPQMAFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S3/c1-3-12-27-19-22-21-18(28-19)20-17(24)14-8-7-11-16(13-14)29(25,26)23(2)15-9-5-4-6-10-15/h3-11,13H,1,12H2,2H3,(H,20,21,24).
What are the key properties of 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 446.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenyl)sulfamoyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2102311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).