[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C24H20ClF2NO5S — CID 158483355

IUPAC[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C24H20ClF2NO5S/c25-19-9-15(24(31)28-7-6-17(29)12-28)10-22(23(19)30)34(32,33)13-16-8-18(21(27)11-20(16)26)14-4-2-1-3-5-14/h1-5,8-11,17,29-30H,6-7,12-13H2/t17-/m1/s1
InChIKeyNEFRZOHRMILRMS-QGZVFWFLSA-N
MW507.94 g/mol
LogP4.17
Rot. Bonds5

About [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 158483355) has the molecular formula C24H20ClF2NO5S and a molecular weight of 507.94 g/mol. Its IUPAC name is [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID158483355
Molecular FormulaC24H20ClF2NO5S
Molecular Weight507.94 g/mol
Exact Mass507.07
IUPAC Name[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C24H20ClF2NO5S/c25-19-9-15(24(31)28-7-6-17(29)12-28)10-22(23(19)30)34(32,33)13-16-8-18(21(27)11-20(16)26)14-4-2-1-3-5-14/h1-5,8-11,17,29-30H,6-7,12-13H2/t17-/m1/s1
InChIKeyNEFRZOHRMILRMS-QGZVFWFLSA-N
XLogP4.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
CID 159742825
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
azetidin-1-yl-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-methoxyphenyl]methanone
CID 158982249
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871
azetidin-1-yl-[3-chloro-4-hydroxy-5-[(4-phenyl-2-pyridinyl)methylsulfonyl]phenyl]methanone
CID 158268720
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 158483355) is [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@@H](O)C1.
What is the InChIKey of [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is NEFRZOHRMILRMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H20ClF2NO5S/c25-19-9-15(24(31)28-7-6-17(29)12-28)10-22(23(19)30)34(32,33)13-16-8-18(21(27)11-20(16)26)14-4-2-1-3-5-14/h1-5,8-11,17,29-30H,6-7,12-13H2/t17-/m1/s1.
What are the key properties of [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 507.94 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 158483355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).