2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid

C18H16ClNO5S — CID 46865090

IUPAC2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
SMILESCc1ccc(NS(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H16ClNO5S/c1-12-3-7-16(20-26(2,23)24)10-13(12)4-5-14-9-15(19)6-8-17(14)25-11-18(21)22/h3,6-10,20H,11H2,1-2H3,(H,21,22)
InChIKeyKNYVMJMHWRMOGM-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865090) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
PubChem CID46865090
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
SMILESCc1ccc(NS(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H16ClNO5S/c1-12-3-7-16(20-26(2,23)24)10-13(12)4-5-14-9-15(19)6-8-17(14)25-11-18(21)22/h3,6-10,20H,11H2,1-2H3,(H,21,22)
InChIKeyKNYVMJMHWRMOGM-UHFFFAOYSA-N
XLogP2.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
CID 46866075
2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid
CID 91419106

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid (CID 46865090) is 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid is Cc1ccc(NS(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is KNYVMJMHWRMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-12-3-7-16(20-26(2,23)24)10-13(12)4-5-14-9-15(19)6-8-17(14)25-11-18(21)22/h3,6-10,20H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 393.85 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).