[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

C25H23ClFNO5S — CID 159352050

IUPAC[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c2)C1
InChIInChI=1S/C25H23ClFNO5S/c1-33-20-9-10-28(14-20)25(30)18-12-21(26)24(29)23(13-18)34(31,32)15-19-11-17(7-8-22(19)27)16-5-3-2-4-6-16/h2-8,11-13,20,29H,9-10,14-15H2,1H3/t20-/m1/s1
InChIKeyVXZBFVYZXQFINA-HXUWFJFHSA-N
MW503.98 g/mol
LogP4.69
Rot. Bonds6

About [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 159352050) has the molecular formula C25H23ClFNO5S and a molecular weight of 503.98 g/mol. Its IUPAC name is [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID159352050
Molecular FormulaC25H23ClFNO5S
Molecular Weight503.98 g/mol
Exact Mass503.10
IUPAC Name[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c2)C1
InChIInChI=1S/C25H23ClFNO5S/c1-33-20-9-10-28(14-20)25(30)18-12-21(26)24(29)23(13-18)34(31,32)15-19-11-17(7-8-22(19)27)16-5-3-2-4-6-16/h2-8,11-13,20,29H,9-10,14-15H2,1H3/t20-/m1/s1
InChIKeyVXZBFVYZXQFINA-HXUWFJFHSA-N
XLogP4.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
azetidin-1-yl-[3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)methylsulfonyl]-4-hydroxyphenyl]methanone
CID 159265145
4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]benzene-1,3-diol
CID 157399683
azetidin-1-yl-[3-chloro-4-hydroxy-5-[(4-phenyl-2-pyridinyl)methylsulfonyl]phenyl]methanone
CID 158268720
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
2-fluoro-5-(3-methoxypiperidine-1-carbonyl)benzenesulfonyl chloride
CID 102970898
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871
1-(azetidin-1-yl)-2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenoxy]ethanone
CID 158827733
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
CID 103540992

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (CID 159352050) is [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CCN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c2)C1.
What is the InChIKey of [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is VXZBFVYZXQFINA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23ClFNO5S/c1-33-20-9-10-28(14-20)25(30)18-12-21(26)24(29)23(13-18)34(31,32)15-19-11-17(7-8-22(19)27)16-5-3-2-4-6-16/h2-8,11-13,20,29H,9-10,14-15H2,1H3/t20-/m1/s1.
What are the key properties of [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 503.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 159352050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).