[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate

C15H15ClN2O4S — CID 2128134

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C15H15ClN2O4S/c1-18(2)23(20,21)12-6-3-5-11(9-12)10-22-15(19)13-7-4-8-17-14(13)16/h3-9H,10H2,1-2H3
InChIKeyKYXFPKJOOCRUIT-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.34
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate (PubChem CID 2128134) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate
PubChem CID2128134
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C15H15ClN2O4S/c1-18(2)23(20,21)12-6-3-5-11(9-12)10-22-15(19)13-7-4-8-17-14(13)16/h3-9H,10H2,1-2H3
InChIKeyKYXFPKJOOCRUIT-UHFFFAOYSA-N
XLogP2.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
Nicotinic acid, (4-chlorophenyl)methyl ester
CID 533049
(4-Cyanophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2386850
(4-Fluorophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2392805
(2-Chloro-6-fluorophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2429893
Methyl 2-[(6-chloropyridin-3-yl)sulfonylamino]benzoate
CID 2520612
2,6-Dichlorobenzyl nicotinate
CID 976284
2-Oxo-2-phenylethyl 2-chloropyridine-3-carboxylate
CID 2459480
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
Benzyl 5,6-dichloropyridine-3-carboxylate
CID 2346469
(2-Chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2417464
(2-Chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2458296

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate (CID 2128134) is [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2Cl)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate?
The InChIKey is KYXFPKJOOCRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-18(2)23(20,21)12-6-3-5-11(9-12)10-22-15(19)13-7-4-8-17-14(13)16/h3-9H,10H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate has a molecular weight of 354.82 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2128134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).