[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate

C28H26ClF2NO5S — CID 159695185

IUPAC[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C28H26ClF2NO5S/c1-28(2,3)27(34)37-25-21(29)13-18(26(33)32-10-7-11-32)14-24(25)38(35,36)16-19-12-20(23(31)15-22(19)30)17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3
InChIKeyULRBJMFATMFQRW-UHFFFAOYSA-N
MW562.03 g/mol
LogP6.06
Rot. Bonds6

About [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate

[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 159695185) has the molecular formula C28H26ClF2NO5S and a molecular weight of 562.03 g/mol. Its IUPAC name is [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
PubChem CID159695185
Molecular FormulaC28H26ClF2NO5S
Molecular Weight562.03 g/mol
Exact Mass561.12
IUPAC Name[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C28H26ClF2NO5S/c1-28(2,3)27(34)37-25-21(29)13-18(26(33)32-10-7-11-32)14-24(25)38(35,36)16-19-12-20(23(31)15-22(19)30)17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3
InChIKeyULRBJMFATMFQRW-UHFFFAOYSA-N
XLogP6.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
CID 159742825
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
1-(azetidin-1-yl)-2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenoxy]ethanone
CID 158827733
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
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
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 [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate (CID 159695185) is [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Cc1cc(-c2ccccc2)c(F)cc1F.
What is the InChIKey of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ULRBJMFATMFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2NO5S/c1-28(2,3)27(34)37-25-21(29)13-18(26(33)32-10-7-11-32)14-24(25)38(35,36)16-19-12-20(23(31)15-22(19)30)17-8-5-4-6-9-17/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3.
What are the key properties of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 562.03 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 159695185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).