3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate

C13H10ClN2O4S- — CID 7940712

IUPAC3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H11ClN2O4S/c1-8-2-3-9(13(17)18)6-11(8)16-21(19,20)10-4-5-12(14)15-7-10/h2-7,16H,1H3,(H,17,18)/p-1
InChIKeyBTFOYPZZFDINNK-UHFFFAOYSA-M
MW325.75 g/mol
LogP1.21
Rot. Bonds4

About 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate

3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate (PubChem CID 7940712) has the molecular formula C13H10ClN2O4S- and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate
PubChem CID7940712
Molecular FormulaC13H10ClN2O4S-
Molecular Weight325.75 g/mol
Exact Mass325.01
IUPAC Name3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H11ClN2O4S/c1-8-2-3-9(13(17)18)6-11(8)16-21(19,20)10-4-5-12(14)15-7-10/h2-7,16H,1H3,(H,17,18)/p-1
InChIKeyBTFOYPZZFDINNK-UHFFFAOYSA-M
XLogP1.21
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2,5-dimethylphenyl)pyridine-3-sulfonamide
CID 4729843
6-chloro-N-(3-hydroxy-2,4-dimethylphenyl)pyridine-3-sulfonamide
CID 47298745
N-(5-acetyl-2-methylphenyl)-5,6-dichloropyridine-3-sulfonamide
CID 110618393
6-chloro-N-(3,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729839
6-chloro-N-(4-iodo-2-methylphenyl)pyridine-3-sulfonamide
CID 47104374
6-chloro-N-(3-iodo-4-methylphenyl)pyridine-3-sulfonamide
CID 26950537
N-(2-acetylphenyl)-6-chloropyridine-3-sulfonamide
CID 2683694
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
4-methyl-3-(pyridin-3-ylsulfonylamino)benzoic acid
CID 24709903
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
N-(5-bromo-2-methylphenyl)-2-chloropyrimidine-5-sulfonamide
CID 43805950
6-chloropyridine-3-carboxylate
CID 6933309

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate (CID 7940712) is 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is BTFOYPZZFDINNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClN2O4S/c1-8-2-3-9(13(17)18)6-11(8)16-21(19,20)10-4-5-12(14)15-7-10/h2-7,16H,1H3,(H,17,18)/p-1.
What are the key properties of 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate?
3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 325.75 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 7940712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).