2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid

C21H20F2N2O5S2 — CID 24849185

IUPAC2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1F
InChIInChI=1S/C21H20F2N2O5S2/c1-13-16(11-20(26)27)18-4-2-14(22)12-25(18)21(13)31-19-5-3-15(10-17(19)23)32(28,29)24-6-8-30-9-7-24/h2-5,10,12H,6-9,11H2,1H3,(H,26,27)
InChIKeyKXUZROHZVHXCMA-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.33
Rot. Bonds6

About 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid

2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid (PubChem CID 24849185) has the molecular formula C21H20F2N2O5S2 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
PubChem CID24849185
Molecular FormulaC21H20F2N2O5S2
Molecular Weight482.53 g/mol
Exact Mass482.08
IUPAC Name2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1F
InChIInChI=1S/C21H20F2N2O5S2/c1-13-16(11-20(26)27)18-4-2-14(22)12-25(18)21(13)31-19-5-3-15(10-17(19)23)32(28,29)24-6-8-30-9-7-24/h2-5,10,12H,6-9,11H2,1H3,(H,26,27)
InChIKeyKXUZROHZVHXCMA-UHFFFAOYSA-N
XLogP3.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-Fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
CID 59145768
(R)-2-(3-(4-fluoro-N-methylphenylsulfonamido)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 45272700
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid
CID 53321784
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 53316532
{5-Fluoro-2-methyl-1-[4-(morpholine-4-sulfonyl)-benzyl]-1H-indol-3-yl}-acetic acid
CID 23627406
2-[6-Fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid
CID 24988886
(2R)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
CID 24988887
(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
CID 24988888
[3-(4-Ethanesulfonylphenylsulfanyl)-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24988889
2-[3-[4-(Ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24989250
2-[3-[4-(Cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24989251
2-[7-Chloro-6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]acetic acid
CID 24989630

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid (CID 24849185) is 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1F.
What is the InChIKey of 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The InChIKey is KXUZROHZVHXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S2/c1-13-16(11-20(26)27)18-4-2-14(22)12-25(18)21(13)31-19-5-3-15(10-17(19)23)32(28,29)24-6-8-30-9-7-24/h2-5,10,12H,6-9,11H2,1H3,(H,26,27).
What are the key properties of 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid has a molecular weight of 482.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24849185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).