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

C18H17ClN2O5S — CID 46865091

IUPAC2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCc1ncc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H17ClN2O5S/c1-12-13(9-16(10-20-12)27(24,25)21(2)3)4-5-14-8-15(19)6-7-17(14)26-11-18(22)23/h6-10H,11H2,1-3H3,(H,22,23)
InChIKeyBBXNMEMVSYRGJC-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.16
Rot. Bonds5

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

2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865091) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID46865091
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCc1ncc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H17ClN2O5S/c1-12-13(9-16(10-20-12)27(24,25)21(2)3)4-5-14-8-15(19)6-7-17(14)26-11-18(22)23/h6-10H,11H2,1-3H3,(H,22,23)
InChIKeyBBXNMEMVSYRGJC-UHFFFAOYSA-N
XLogP2.16
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.16
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)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 46865091) is 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid is Cc1ncc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is BBXNMEMVSYRGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-12-13(9-16(10-20-12)27(24,25)21(2)3)4-5-14-8-15(19)6-7-17(14)26-11-18(22)23/h6-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(dimethylsulfamoyl)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 408.86 g/mol, XLogP of 2.16, 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)-2-methyl-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).