2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C26H21ClFNO4S — CID 71711507

IUPAC2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C26H21ClFNO4S/c1-15-19(13-25(30)31)12-18-6-9-20(28)14-22(18)26(15)17-7-10-21(11-8-17)34(32,33)29-24-5-3-4-23(27)16(24)2/h3-12,14,29H,13H2,1-2H3,(H,30,31)
InChIKeySTMLDSVWAIGLJR-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.34
Rot. Bonds6

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

2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711507) has the molecular formula C26H21ClFNO4S and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711507
Molecular FormulaC26H21ClFNO4S
Molecular Weight497.98 g/mol
Exact Mass497.09
IUPAC Name2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C26H21ClFNO4S/c1-15-19(13-25(30)31)12-18-6-9-20(28)14-22(18)26(15)17-7-10-21(11-8-17)34(32,33)29-24-5-3-4-23(27)16(24)2/h3-12,14,29H,13H2,1-2H3,(H,30,31)
InChIKeySTMLDSVWAIGLJR-UHFFFAOYSA-N
XLogP6.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711507) is 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is STMLDSVWAIGLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO4S/c1-15-19(13-25(30)31)12-18-6-9-20(28)14-22(18)26(15)17-7-10-21(11-8-17)34(32,33)29-24-5-3-4-23(27)16(24)2/h3-12,14,29H,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 497.98 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).