2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C18H18N4O3S3 — CID 100568901

IUPAC2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1
InChIInChI=1S/C18H18N4O3S3/c1-26-18-21-20-17(27-18)19-16(23)14-10-6-7-11-15(14)22(28(2,24)25)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,19,20,23)
InChIKeyWLXLJDAVWHUVKQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.48
Rot. Bonds7

About 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100568901) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100568901
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1
InChIInChI=1S/C18H18N4O3S3/c1-26-18-21-20-17(27-18)19-16(23)14-10-6-7-11-15(14)22(28(2,24)25)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,19,20,23)
InChIKeyWLXLJDAVWHUVKQ-UHFFFAOYSA-N
XLogP3.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.48
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

2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 100502734
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
2-[benzyl(methylsulfonyl)amino]-N-(2-phenylsulfanylphenyl)benzamide
CID 1298465
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
N-(3-acetylphenyl)-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1361093
2-[benzyl(methylsulfonyl)amino]-N-cyclopropylbenzamide
CID 53280424
4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100741089
methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100713212
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
CID 100646698
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100568901) is 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is WLXLJDAVWHUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-26-18-21-20-17(27-18)19-16(23)14-10-6-7-11-15(14)22(28(2,24)25)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 434.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).