N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide

C18H17ClN4O3S3 — CID 100711277

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1)S(C)(=O)=O
InChIInChI=1S/C18H17ClN4O3S3/c1-23(29(2,25)26)13-8-9-15(19)14(10-13)16(24)20-17-21-22-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyYISXTSLICXPUKL-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.13
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 100711277) has the molecular formula C18H17ClN4O3S3 and a molecular weight of 469.01 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID100711277
Molecular FormulaC18H17ClN4O3S3
Molecular Weight469.01 g/mol
Exact Mass468.02
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1)S(C)(=O)=O
InChIInChI=1S/C18H17ClN4O3S3/c1-23(29(2,25)26)13-8-9-15(19)14(10-13)16(24)20-17-21-22-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyYISXTSLICXPUKL-UHFFFAOYSA-N
XLogP4.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.13
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)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
CID 100646698
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)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4803183
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
5-bromo-2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16549522
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide (CID 100711277) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1)S(C)(=O)=O.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is YISXTSLICXPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S3/c1-23(29(2,25)26)13-8-9-15(19)14(10-13)16(24)20-17-21-22-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 469.01 g/mol, XLogP of 4.13, 7 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)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 100711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).