2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid

C19H19FN2O6S2 — CID 24989250

IUPAC2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)c2c(C)c(CC(=O)O)c3ccc(F)cn23)cc1
InChIInChI=1S/C19H19FN2O6S2/c1-3-29(25,26)21-14-5-7-15(8-6-14)30(27,28)19-12(2)16(10-18(23)24)17-9-4-13(20)11-22(17)19/h4-9,11,21H,3,10H2,1-2H3,(H,23,24)
InChIKeyMGSSRDABHMPUHY-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.61
Rot. Bonds7

About 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid

2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (PubChem CID 24989250) has the molecular formula C19H19FN2O6S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
PubChem CID24989250
Molecular FormulaC19H19FN2O6S2
Molecular Weight454.50 g/mol
Exact Mass454.07
IUPAC Name2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)c2c(C)c(CC(=O)O)c3ccc(F)cn23)cc1
InChIInChI=1S/C19H19FN2O6S2/c1-3-29(25,26)21-14-5-7-15(8-6-14)30(27,28)19-12(2)16(10-18(23)24)17-9-4-13(20)11-22(17)19/h4-9,11,21H,3,10H2,1-2H3,(H,23,24)
InChIKeyMGSSRDABHMPUHY-UHFFFAOYSA-N
XLogP2.61
TPSA122.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (CID 24989250) is 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is CCS(=O)(=O)Nc1ccc(S(=O)(=O)c2c(C)c(CC(=O)O)c3ccc(F)cn23)cc1.
What is the InChIKey of 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The InChIKey is MGSSRDABHMPUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6S2/c1-3-29(25,26)21-14-5-7-15(8-6-14)30(27,28)19-12(2)16(10-18(23)24)17-9-4-13(20)11-22(17)19/h4-9,11,21H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24989250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).