2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid

C25H20ClF2NO6S — CID 159486905

IUPAC2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C25H20ClF2NO6S/c26-19-10-16(25(32)29-7-4-8-29)11-22(24(19)35-13-23(30)31)36(33,34)14-17-9-18(21(28)12-20(17)27)15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,30,31)
InChIKeyUHWGFHKQTSPOHP-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.57
Rot. Bonds8

About 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid

2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid (PubChem CID 159486905) has the molecular formula C25H20ClF2NO6S and a molecular weight of 535.95 g/mol. Its IUPAC name is 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
PubChem CID159486905
Molecular FormulaC25H20ClF2NO6S
Molecular Weight535.95 g/mol
Exact Mass535.07
IUPAC Name2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C25H20ClF2NO6S/c26-19-10-16(25(32)29-7-4-8-29)11-22(24(19)35-13-23(30)31)36(33,34)14-17-9-18(21(28)12-20(17)27)15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,30,31)
InChIKeyUHWGFHKQTSPOHP-UHFFFAOYSA-N
XLogP4.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
1-(azetidin-1-yl)-2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenoxy]ethanone
CID 158827733
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
azetidin-1-yl-[3-chloro-4-hydroxy-5-[(4-phenyl-2-pyridinyl)methylsulfonyl]phenyl]methanone
CID 158268720
5-(azetidine-1-carbonyl)-N-(2,4-difluoro-5-phenylphenyl)-2-methoxybenzenesulfonamide
CID 146545954
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile
CID 158172879
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid (CID 159486905) is 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F.
What is the InChIKey of 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid?
The InChIKey is UHWGFHKQTSPOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO6S/c26-19-10-16(25(32)29-7-4-8-29)11-22(24(19)35-13-23(30)31)36(33,34)14-17-9-18(21(28)12-20(17)27)15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,30,31).
What are the key properties of 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid?
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid has a molecular weight of 535.95 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid is sourced from PubChem (CID 159486905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).