methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate

C13H11ClN2O4S — CID 2520612

IUPACmethyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)10-4-2-3-5-11(10)16-21(18,19)9-6-7-12(14)15-8-9/h2-8,16H,1H3
InChIKeyMYLIOJBUAHYKAP-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.32
Rot. Bonds4

About methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate

methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate (PubChem CID 2520612) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate
PubChem CID2520612
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namemethyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)10-4-2-3-5-11(10)16-21(18,19)9-6-7-12(14)15-8-9/h2-8,16H,1H3
InChIKeyMYLIOJBUAHYKAP-UHFFFAOYSA-N
XLogP2.32
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.32
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

[3-(Dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate
CID 2128134
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4984225
Ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162646622
Methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
CID 24991111
3-(4-[4-Chloro-2-(2-methyl-pyridine-3-carbonyl)-phenylsulfamoyl]-phenyl)-propionic acid methyl ester
CID 10027807
Methyl 3-[4-[[4-chloro-2-(pyridine-3-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
CID 20827659
Methyl 3-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoate
CID 20827660
N-[4-chloro-2-(pyridine-4-carbonyl)-phenyl]-4-(2-methyl[1,3]dioxolan-2-yl)-benzenesulfonamide
CID 59788616
Ethyl 2-[(4-chlorophenyl)carbamoylsulfamoyl]pyridine-3-carboxylate
CID 15550322
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 3961264
Methyl 6-chloro-5-sulfamoylpyridine-3-carboxylate
CID 75481485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate (CID 2520612) is methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate?
The InChIKey is MYLIOJBUAHYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-20-13(17)10-4-2-3-5-11(10)16-21(18,19)9-6-7-12(14)15-8-9/h2-8,16H,1H3.
What are the key properties of methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate?
methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate has a molecular weight of 326.76 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]benzoate is sourced from PubChem (CID 2520612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).