2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

C17H15ClN2O5S — CID 56595047

IUPAC2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCN(C)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H15ClN2O5S/c1-20(2)26(23,24)15-7-12(9-19-10-15)3-4-13-8-14(18)5-6-16(13)25-11-17(21)22/h5-10H,11H2,1-2H3,(H,21,22)
InChIKeyGVVMGHKQPNXBDL-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 56595047) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID56595047
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCN(C)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C17H15ClN2O5S/c1-20(2)26(23,24)15-7-12(9-19-10-15)3-4-13-8-14(18)5-6-16(13)25-11-17(21)22/h5-10H,11H2,1-2H3,(H,21,22)
InChIKeyGVVMGHKQPNXBDL-UHFFFAOYSA-N
XLogP1.85
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 56595047) is 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is CN(C)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is GVVMGHKQPNXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-20(2)26(23,24)15-7-12(9-19-10-15)3-4-13-8-14(18)5-6-16(13)25-11-17(21)22/h5-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 394.84 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).