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

C13H11ClN2O4S — CID 104821299

IUPACmethyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)n2)c1
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)9-4-2-5-10(8-9)21(18,19)16-12-7-3-6-11(14)15-12/h2-8H,1H3,(H,15,16)
InChIKeySREPILCEEGXLLN-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.32
Rot. Bonds4

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

methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate (PubChem CID 104821299) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
PubChem CID104821299
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namemethyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)n2)c1
InChIInChI=1S/C13H11ClN2O4S/c1-20-13(17)9-4-2-5-10(8-9)21(18,19)16-12-7-3-6-11(14)15-12/h2-8H,1H3,(H,15,16)
InChIKeySREPILCEEGXLLN-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

sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
N-(6-chloro-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 113456951
methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994607
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 3-[(2-iodophenyl)sulfamoyl]benzoate
CID 31699712
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 31700482
N-(6-chloro-2-pyridinyl)-4-ethoxybenzenesulfonamide
CID 104821273
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
CID 70265363
CID 70265363
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate (CID 104821299) is methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)n2)c1.
What is the InChIKey of methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate?
The InChIKey is SREPILCEEGXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-20-13(17)9-4-2-5-10(8-9)21(18,19)16-12-7-3-6-11(14)15-12/h2-8H,1H3,(H,15,16).
What are the key properties of methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate?
methyl 3-[(6-chloro-2-pyridinyl)sulfamoyl]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 3-[(6-chloro-2-pyridinyl)sulfamoyl]benzoate is sourced from PubChem (CID 104821299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).