5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H15ClN4O3S3 — CID 100677926

IUPAC5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1
InChIInChI=1S/C17H15ClN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-10-11(8-9-14(13)18)22-28(24,25)12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,19,20,23)
InChIKeyHOJRXTOLAKVKDV-UHFFFAOYSA-N
MW454.99 g/mol
LogP4.36
Rot. Bonds7

About 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100677926) has the molecular formula C17H15ClN4O3S3 and a molecular weight of 454.99 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100677926
Molecular FormulaC17H15ClN4O3S3
Molecular Weight454.99 g/mol
Exact Mass454.00
IUPAC Name5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1
InChIInChI=1S/C17H15ClN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-10-11(8-9-14(13)18)22-28(24,25)12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,19,20,23)
InChIKeyHOJRXTOLAKVKDV-UHFFFAOYSA-N
XLogP4.36
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.36
H-Bond Donors ≤ 52
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

5-(benzenesulfonamido)-2-chloro-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100688864
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
CID 2484826
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
5-(benzenesulfonamido)-2-chloro-N-(3-chlorophenyl)benzamide
CID 92674550
5-(benzenesulfonamido)-2-chloro-N-(3,5-dimethylphenyl)benzamide
CID 28575633
5-(benzenesulfonamido)-2-chloro-N-(3-methylphenyl)benzamide
CID 99954577
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277
5-(benzenesulfonamido)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-chlorobenzamide
CID 46778728
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 29407190

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100677926) is 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1.
What is the InChIKey of 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is HOJRXTOLAKVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-10-11(8-9-14(13)18)22-28(24,25)12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,19,20,23).
What are the key properties of 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 454.99 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100677926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).