6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide

C12H12ClN3O4S2 — CID 4968561

IUPAC6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C12H12ClN3O4S2/c13-12-6-5-11(8-15-12)22(19,20)16-7-9-1-3-10(4-2-9)21(14,17)18/h1-6,8,16H,7H2,(H2,14,17,18)
InChIKeyMATRAYCUGLHEAQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP0.86
Rot. Bonds5

About 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide

6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide (PubChem CID 4968561) has the molecular formula C12H12ClN3O4S2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide
PubChem CID4968561
Molecular FormulaC12H12ClN3O4S2
Molecular Weight361.83 g/mol
Exact Mass361.00
IUPAC Name6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C12H12ClN3O4S2/c13-12-6-5-11(8-15-12)22(19,20)16-7-9-1-3-10(4-2-9)21(14,17)18/h1-6,8,16H,7H2,(H2,14,17,18)
InChIKeyMATRAYCUGLHEAQ-UHFFFAOYSA-N
XLogP0.86
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide (CID 4968561) is 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide?
The InChIKey is MATRAYCUGLHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S2/c13-12-6-5-11(8-15-12)22(19,20)16-7-9-1-3-10(4-2-9)21(14,17)18/h1-6,8,16H,7H2,(H2,14,17,18).
What are the key properties of 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide?
6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 361.83 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 4968561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).