3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid

C12H9ClN2O4S — CID 7938689

IUPAC3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C12H9ClN2O4S/c13-11-5-4-10(7-14-11)20(18,19)15-9-3-1-2-8(6-9)12(16)17/h1-7,15H,(H,16,17)
InChIKeyCYEDJYMFAAWFNQ-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.23
Rot. Bonds4

About 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid

3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid (PubChem CID 7938689) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid
PubChem CID7938689
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C12H9ClN2O4S/c13-11-5-4-10(7-14-11)20(18,19)15-9-3-1-2-8(6-9)12(16)17/h1-7,15H,(H,16,17)
InChIKeyCYEDJYMFAAWFNQ-UHFFFAOYSA-N
XLogP2.23
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
[3-[(6-chloro-3-pyridinyl)sulfonylamino]phenyl]urea
CID 36510490
6-chloro-N-phenylpyridine-3-sulfonamide
CID 4729892
3-[(6-cyano-3-pyridinyl)sulfonylamino]benzoic acid
CID 115602113
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
3-[(2-chloropyrimidin-5-yl)sulfonylamino]benzamide
CID 61053533
N-[3-[(6-chloro-3-pyridinyl)sulfonylamino]phenyl]ethanimidate
CID 2683443
6-chloro-N-(3-morpholin-4-ylphenyl)pyridine-3-sulfonamide
CID 110423235
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
6-chloro-N-(3,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729839

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid (CID 7938689) is 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid?
The InChIKey is CYEDJYMFAAWFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-11-5-4-10(7-14-11)20(18,19)15-9-3-1-2-8(6-9)12(16)17/h1-7,15H,(H,16,17).
What are the key properties of 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid?
3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid has a molecular weight of 312.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 7938689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).