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

C26H22FNO4S — CID 71711577

IUPAC2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H22FNO4S/c1-17-21(14-25(29)30)13-20-7-10-22(27)15-24(20)26(17)19-8-11-23(12-9-19)33(31,32)28-16-18-5-3-2-4-6-18/h2-13,15,28H,14,16H2,1H3,(H,29,30)
InChIKeyKQVHKZQVBMYITM-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.06
Rot. Bonds7

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

2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711577) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711577
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H22FNO4S/c1-17-21(14-25(29)30)13-20-7-10-22(27)15-24(20)26(17)19-8-11-23(12-9-19)33(31,32)28-16-18-5-3-2-4-6-18/h2-13,15,28H,14,16H2,1H3,(H,29,30)
InChIKeyKQVHKZQVBMYITM-UHFFFAOYSA-N
XLogP5.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711577) is 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is KQVHKZQVBMYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-17-21(14-25(29)30)13-20-7-10-22(27)15-24(20)26(17)19-8-11-23(12-9-19)33(31,32)28-16-18-5-3-2-4-6-18/h2-13,15,28H,14,16H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 463.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).