2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H20FNO4S — CID 71711646

IUPAC2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-21(12-9-17)27-32(30,31)22-5-3-2-4-6-22/h2-13,15,27H,14H2,1H3,(H,28,29)
InChIKeyOICNOQZADVXFLF-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.38
Rot. Bonds6

About 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711646) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711646
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Name2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-21(12-9-17)27-32(30,31)22-5-3-2-4-6-22/h2-13,15,27H,14H2,1H3,(H,28,29)
InChIKeyOICNOQZADVXFLF-UHFFFAOYSA-N
XLogP5.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711646) is 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is OICNOQZADVXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-21(12-9-17)27-32(30,31)22-5-3-2-4-6-22/h2-13,15,27H,14H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 449.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonamido)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).