2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid

C29H24F2N2O5S — CID 46203283

IUPAC2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C29H24F2N2O5S/c30-22-8-5-21-15-19(17-28(34)35)16-25(24(21)18-22)29(36)20-6-9-23(10-7-20)39(37,38)33-13-11-32(12-14-33)27-4-2-1-3-26(27)31/h1-10,15-16,18H,11-14,17H2,(H,34,35)
InChIKeyRSIYFPVVUDTSSA-UHFFFAOYSA-N
MW550.58 g/mol
LogP4.49
Rot. Bonds7

About 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid (PubChem CID 46203283) has the molecular formula C29H24F2N2O5S and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid
PubChem CID46203283
Molecular FormulaC29H24F2N2O5S
Molecular Weight550.58 g/mol
Exact Mass550.14
IUPAC Name2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)c2cc(F)ccc2c1
InChIInChI=1S/C29H24F2N2O5S/c30-22-8-5-21-15-19(17-28(34)35)16-25(24(21)18-22)29(36)20-6-9-23(10-7-20)39(37,38)33-13-11-32(12-14-33)27-4-2-1-3-26(27)31/h1-10,15-16,18H,11-14,17H2,(H,34,35)
InChIKeyRSIYFPVVUDTSSA-UHFFFAOYSA-N
XLogP4.49
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid (CID 46203283) is 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid is O=C(O)Cc1cc(C(=O)c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid?
The InChIKey is RSIYFPVVUDTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O5S/c30-22-8-5-21-15-19(17-28(34)35)16-25(24(21)18-22)29(36)20-6-9-23(10-7-20)39(37,38)33-13-11-32(12-14-33)27-4-2-1-3-26(27)31/h1-10,15-16,18H,11-14,17H2,(H,34,35).
What are the key properties of 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid has a molecular weight of 550.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).