(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C26H23F2NO5S — CID 59150962

IUPAC(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C26H23F2NO5S/c27-21-10-7-20(24(28)16-21)15-22(30)14-17-3-5-18(6-4-17)19-8-11-23(12-9-19)35(33,34)29-13-1-2-25(29)26(31)32/h3-12,16,25H,1-2,13-15H2,(H,31,32)/t25-/m0/s1
InChIKeyXVBBESQDBHSUDL-VWLOTQADSA-N
MW499.54 g/mol
LogP4.22
Rot. Bonds8

About (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 59150962) has the molecular formula C26H23F2NO5S and a molecular weight of 499.54 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID59150962
Molecular FormulaC26H23F2NO5S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C26H23F2NO5S/c27-21-10-7-20(24(28)16-21)15-22(30)14-17-3-5-18(6-4-17)19-8-11-23(12-9-19)35(33,34)29-13-1-2-25(29)26(31)32/h3-12,16,25H,1-2,13-15H2,(H,31,32)/t25-/m0/s1
InChIKeyXVBBESQDBHSUDL-VWLOTQADSA-N
XLogP4.22
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2RS,5SR)-5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 22250450
1-(4-Ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 22250523
(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150873
(2S)-2-[[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150880
(2S)-1-[4-[4-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 59150882
(2S)-2-[[4-[4-[3-(3,5-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
CID 59150897
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
(2R,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 151390746
1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245442
1-[(2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245443
(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 154351503
4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
CID 157256028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 59150962) is (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XVBBESQDBHSUDL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F2NO5S/c27-21-10-7-20(24(28)16-21)15-22(30)14-17-3-5-18(6-4-17)19-8-11-23(12-9-19)35(33,34)29-13-1-2-25(29)26(31)32/h3-12,16,25H,1-2,13-15H2,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59150962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).