methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate

C14H13ClN2O4S — CID 87814534

IUPACmethyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)nc2)ccc1C
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-11(7-12(9)14(18)21-2)22(19,20)17-10-4-6-13(15)16-8-10/h3-8,17H,1-2H3
InChIKeyKMXSNKGMDVMQPT-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.63
Rot. Bonds4

About methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate

methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate (PubChem CID 87814534) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
PubChem CID87814534
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Namemethyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)nc2)ccc1C
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-11(7-12(9)14(18)21-2)22(19,20)17-10-4-6-13(15)16-8-10/h3-8,17H,1-2H3
InChIKeyKMXSNKGMDVMQPT-UHFFFAOYSA-N
XLogP2.63
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.63
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-(3,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729839
5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-iodobenzoic acid
CID 103962654
methyl 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 71170713
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 143522381
methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
6-chloro-N-(3-iodo-4-methylphenyl)pyridine-3-sulfonamide
CID 26950537
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
CID 58937229
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
5-[(6-fluoro-3-pyridinyl)sulfamoyl]-2-methylbenzamide
CID 103775627
5-[(4-chlorophenyl)sulfamoyl]-2-methylbenzoate
CID 5017065

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate (CID 87814534) is methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)nc2)ccc1C.
What is the InChIKey of methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is KMXSNKGMDVMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-9-3-5-11(7-12(9)14(18)21-2)22(19,20)17-10-4-6-13(15)16-8-10/h3-8,17H,1-2H3.
What are the key properties of methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate?
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 340.79 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).