5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide

C9H9ClN4O2S2 — CID 154941598

IUPAC5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H9ClN4O2S2/c10-7-3-1-6(2-4-7)5-12-8-13-14-9(17-8)18(11,15)16/h1-4H,5H2,(H,12,13)(H2,11,15,16)
InChIKeyBCGXALQNUMCMOE-UHFFFAOYSA-N
MW304.78 g/mol
LogP1.45
Rot. Bonds4

About 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 154941598) has the molecular formula C9H9ClN4O2S2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID154941598
Molecular FormulaC9H9ClN4O2S2
Molecular Weight304.78 g/mol
Exact Mass303.99
IUPAC Name5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H9ClN4O2S2/c10-7-3-1-6(2-4-7)5-12-8-13-14-9(17-8)18(11,15)16/h1-4H,5H2,(H,12,13)(H2,11,15,16)
InChIKeyBCGXALQNUMCMOE-UHFFFAOYSA-N
XLogP1.45
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 154941608
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
CID 68594410
5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967614
N-benzyl-5-chloro-1,3,4-thiadiazol-2-amine
CID 75446200
5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133493725
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64623499
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
5-bromo-N-[(4-bromophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624499
5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 37175114
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 154941598) is 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is BCGXALQNUMCMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S2/c10-7-3-1-6(2-4-7)5-12-8-13-14-9(17-8)18(11,15)16/h1-4H,5H2,(H,12,13)(H2,11,15,16).
What are the key properties of 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 304.78 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 154941598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).