(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid

C20H19ClF3NO6S — CID 11598424

IUPAC(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N2CCOCC2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H19ClF3NO6S/c1-12(19(26)27)31-17-4-3-14(21)11-15(17)13-2-5-18(16(10-13)20(22,23)24)32(28,29)25-6-8-30-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyPKRAODYTJMIMTC-LBPRGKRZSA-N
MW493.89 g/mol
LogP3.90
Rot. Bonds6

About (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid (PubChem CID 11598424) has the molecular formula C20H19ClF3NO6S and a molecular weight of 493.89 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
PubChem CID11598424
Molecular FormulaC20H19ClF3NO6S
Molecular Weight493.89 g/mol
Exact Mass493.06
IUPAC Name(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N2CCOCC2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H19ClF3NO6S/c1-12(19(26)27)31-17-4-3-14(21)11-15(17)13-2-5-18(16(10-13)20(22,23)24)32(28,29)25-6-8-30-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyPKRAODYTJMIMTC-LBPRGKRZSA-N
XLogP3.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[4-chloro-2-(4-morpholin-4-ylsulfonylphenyl)phenoxy]propanoic acid
CID 11750653
2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 162551748
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 30147306
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid
CID 66616666
N-(4-acetamidophenyl)-2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)acetamide
CID 30147193
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11646867
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11567692
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-phenoxypropanamide
CID 43009352
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394334
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119961697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid (CID 11598424) is (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N2CCOCC2)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The InChIKey is PKRAODYTJMIMTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClF3NO6S/c1-12(19(26)27)31-17-4-3-14(21)11-15(17)13-2-5-18(16(10-13)20(22,23)24)32(28,29)25-6-8-30-9-7-25/h2-5,10-12H,6-9H2,1H3,(H,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid has a molecular weight of 493.89 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 11598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).