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

C9H8ClN5O5S3 — CID 10069411

IUPAC4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1
InChIInChI=1S/C9H8ClN5O5S3/c10-5-2-1-4(3-6(5)22(11,17)18)7(16)13-8-14-15-9(21-8)23(12,19)20/h1-3H,(H2,11,17,18)(H2,12,19,20)(H,13,14,16)
InChIKeyUOOFMVGXOCHAIN-UHFFFAOYSA-N
MW397.85 g/mol
LogP-0.26
Rot. Bonds4

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

4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 10069411) has the molecular formula C9H8ClN5O5S3 and a molecular weight of 397.85 g/mol. Its IUPAC name is 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID10069411
Molecular FormulaC9H8ClN5O5S3
Molecular Weight397.85 g/mol
Exact Mass396.94
IUPAC Name4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1
InChIInChI=1S/C9H8ClN5O5S3/c10-5-2-1-4(3-6(5)22(11,17)18)7(16)13-8-14-15-9(21-8)23(12,19)20/h1-3H,(H2,11,17,18)(H2,12,19,20)(H,13,14,16)
InChIKeyUOOFMVGXOCHAIN-UHFFFAOYSA-N
XLogP-0.26
TPSA175.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 71765040
2-Chloro-5-diethylsulfamoyl-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 649199
2,4-dichloro-5-(diethylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1310230
2-Chloro-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017319
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-chlorobenzamide
CID 16017570
4-Chloro-N-(5-mercapto-[1,3,4]thiadiazol-2-yl)-3-sulfamoyl-benzamide
CID 44295388
4-Sulfamoyl-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 44295756
2-chloro-N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16017621
4-chloro-N-(5-piperidinosulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 16017551
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-4-chlorobenzamide
CID 16017552
N-(5-{[(4-Chlorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-4-methylbenzamide
CID 16023037
N-(5-{[(4-Chlorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-3-methylbenzamide
CID 16023057

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (CID 10069411) is 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1.
What is the InChIKey of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is UOOFMVGXOCHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O5S3/c10-5-2-1-4(3-6(5)22(11,17)18)7(16)13-8-14-15-9(21-8)23(12,19)20/h1-3H,(H2,11,17,18)(H2,12,19,20)(H,13,14,16).
What are the key properties of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 397.85 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 10069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).