dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate

C15H13ClN2O6S — CID 18287797

IUPACdimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C15H13ClN2O6S/c1-23-14(19)9-6-10(15(20)24-2)8-11(7-9)25(21,22)18-12-4-3-5-17-13(12)16/h3-8,18H,1-2H3
InChIKeyAAYSWUNPANAVRX-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.11
Rot. Bonds5

About dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 18287797) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID18287797
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Namedimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C15H13ClN2O6S/c1-23-14(19)9-6-10(15(20)24-2)8-11(7-9)25(21,22)18-12-4-3-5-17-13(12)16/h3-8,18H,1-2H3
InChIKeyAAYSWUNPANAVRX-UHFFFAOYSA-N
XLogP2.11
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloro-3-pyridinyl)sulfamoyl]thiophene-2-carboxylate
CID 25041389
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913
2-chloro-4-[(2-chloro-3-pyridinyl)sulfamoyl]benzoic acid
CID 103710289
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43361749
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43245095
N-(2-chloro-3-pyridinyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26969819
N-(2-chloro-3-pyridinyl)-4-iodobenzenesulfonamide
CID 113221263
4-bromo-N-(2-chloro-3-pyridinyl)benzenesulfonamide
CID 4994113
N-(2-chloro-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 2169091
5-[(2-chloro-3-pyridinyl)sulfamoyl]-2-fluorobenzoic acid
CID 43237867
4-bromo-N-(2-chloro-3-pyridinyl)-3-fluorobenzenesulfonamide
CID 103709774
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]benzoate
CID 4730940

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate (CID 18287797) is dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is AAYSWUNPANAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c1-23-14(19)9-6-10(15(20)24-2)8-11(7-9)25(21,22)18-12-4-3-5-17-13(12)16/h3-8,18H,1-2H3.
What are the key properties of dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 384.80 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-chloro-3-pyridinyl)sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18287797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).