2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid

C13H11ClN2O4S — CID 43621552

IUPAC2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-16(10-6-3-2-5-9(10)13(17)18)21(19,20)11-7-4-8-15-12(11)14/h2-8H,1H3,(H,17,18)
InChIKeyQBNFBCIXVWDSKB-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.26
Rot. Bonds4

About 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid

2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid (PubChem CID 43621552) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid
PubChem CID43621552
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-16(10-6-3-2-5-9(10)13(17)18)21(19,20)11-7-4-8-15-12(11)14/h2-8H,1H3,(H,17,18)
InChIKeyQBNFBCIXVWDSKB-UHFFFAOYSA-N
XLogP2.26
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid (CID 43621552) is 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid is CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid?
The InChIKey is QBNFBCIXVWDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-16(10-6-3-2-5-9(10)13(17)18)21(19,20)11-7-4-8-15-12(11)14/h2-8H,1H3,(H,17,18).
What are the key properties of 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid?
2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid has a molecular weight of 326.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 43621552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).