2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid

C22H22ClNO6S — CID 46865523

IUPAC2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N(C)C
InChIInChI=1S/C22H22ClNO6S/c1-14(2)31(28,29)20-11-15(6-9-18(20)22(27)24(3)4)5-7-16-12-17(23)8-10-19(16)30-13-21(25)26/h6,8-12,14H,13H2,1-4H3,(H,25,26)
InChIKeyRPAJXBZLOJJECO-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865523) has the molecular formula C22H22ClNO6S and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
PubChem CID46865523
Molecular FormulaC22H22ClNO6S
Molecular Weight463.94 g/mol
Exact Mass463.09
IUPAC Name2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N(C)C
InChIInChI=1S/C22H22ClNO6S/c1-14(2)31(28,29)20-11-15(6-9-18(20)22(27)24(3)4)5-7-16-12-17(23)8-10-19(16)30-13-21(25)26/h6,8-12,14H,13H2,1-4H3,(H,25,26)
InChIKeyRPAJXBZLOJJECO-UHFFFAOYSA-N
XLogP3.09
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 56595313
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
CID 67008464
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid (CID 46865523) is 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid is CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N(C)C.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is RPAJXBZLOJJECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6S/c1-14(2)31(28,29)20-11-15(6-9-18(20)22(27)24(3)4)5-7-16-12-17(23)8-10-19(16)30-13-21(25)26/h6,8-12,14H,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 463.94 g/mol, XLogP of 3.09, 6 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-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).