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

C23H20N4O3S3 — CID 2114843

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C23H20N4O3S3/c1-27(19-12-6-3-7-13-19)33(29,30)20-14-8-11-18(15-20)21(28)24-22-25-26-23(32-22)31-16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,24,25,28)
InChIKeyXYCMKTBIVLNRCD-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.91
Rot. Bonds8

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 2114843) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
PubChem CID2114843
Molecular FormulaC23H20N4O3S3
Molecular Weight496.64 g/mol
Exact Mass496.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C23H20N4O3S3/c1-27(19-12-6-3-7-13-19)33(29,30)20-14-8-11-18(15-20)21(28)24-22-25-26-23(32-22)31-16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,24,25,28)
InChIKeyXYCMKTBIVLNRCD-UHFFFAOYSA-N
XLogP4.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
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
3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 2595039
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
CID 100646698
3-[cyclohexyl(methyl)sulfamoyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2641462
3-[ethyl(phenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382613
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide (CID 2114843) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide?
The InChIKey is XYCMKTBIVLNRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-27(19-12-6-3-7-13-19)33(29,30)20-14-8-11-18(15-20)21(28)24-22-25-26-23(32-22)31-16-17-9-4-2-5-10-17/h2-15H,16H2,1H3,(H,24,25,28).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 496.64 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).