2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid

C20H16FNO5S — CID 46206523

IUPAC2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(F)cc23)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H16FNO5S/c1-11-2-5-15(18(6-11)28(22,26)27)20(25)17-8-12(9-19(23)24)7-13-3-4-14(21)10-16(13)17/h2-8,10H,9H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyKJRLWAYFBYLKEN-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.79
Rot. Bonds5

About 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid

2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid (PubChem CID 46206523) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
PubChem CID46206523
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(F)cc23)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H16FNO5S/c1-11-2-5-15(18(6-11)28(22,26)27)20(25)17-8-12(9-19(23)24)7-13-3-4-14(21)10-16(13)17/h2-8,10H,9H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyKJRLWAYFBYLKEN-UHFFFAOYSA-N
XLogP2.79
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid (CID 46206523) is 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid is Cc1ccc(C(=O)c2cc(CC(=O)O)cc3ccc(F)cc23)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid?
The InChIKey is KJRLWAYFBYLKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-11-2-5-15(18(6-11)28(22,26)27)20(25)17-8-12(9-19(23)24)7-13-3-4-14(21)10-16(13)17/h2-8,10H,9H2,1H3,(H,23,24)(H2,22,26,27).
What are the key properties of 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid has a molecular weight of 401.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-(4-methyl-2-sulfamoylbenzoyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 46206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).