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

C20H19FN2O4S2 — CID 24989251

IUPAC2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C20H19FN2O4S2/c1-12-17(10-19(24)25)18-9-2-13(21)11-23(18)20(12)28-15-5-7-16(8-6-15)29(26,27)22-14-3-4-14/h2,5-9,11,14,22H,3-4,10H2,1H3,(H,24,25)
InChIKeyVJQMUAAFRGFAAW-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.61
Rot. Bonds7

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

2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (PubChem CID 24989251) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
PubChem CID24989251
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C20H19FN2O4S2/c1-12-17(10-19(24)25)18-9-2-13(21)11-23(18)20(12)28-15-5-7-16(8-6-15)29(26,27)22-14-3-4-14/h2,5-9,11,14,22H,3-4,10H2,1H3,(H,24,25)
InChIKeyVJQMUAAFRGFAAW-UHFFFAOYSA-N
XLogP3.61
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (CID 24989251) is 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The InChIKey is VJQMUAAFRGFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c1-12-17(10-19(24)25)18-9-2-13(21)11-23(18)20(12)28-15-5-7-16(8-6-15)29(26,27)22-14-3-4-14/h2,5-9,11,14,22H,3-4,10H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclopropylsulfamoyl)phenyl]sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24989251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).