2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid

C26H19ClF3NO4S — CID 71711647

IUPAC2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H19ClF3NO4S/c1-15-18(13-24(32)33)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)31-36(34,35)23-5-3-2-4-22(23)26(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33)
InChIKeyJKRRZDGZYRDIJE-UHFFFAOYSA-N
MW533.96 g/mol
LogP6.92
Rot. Bonds6

About 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711647) has the molecular formula C26H19ClF3NO4S and a molecular weight of 533.96 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711647
Molecular FormulaC26H19ClF3NO4S
Molecular Weight533.96 g/mol
Exact Mass533.07
IUPAC Name2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H19ClF3NO4S/c1-15-18(13-24(32)33)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)31-36(34,35)23-5-3-2-4-22(23)26(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33)
InChIKeyJKRRZDGZYRDIJE-UHFFFAOYSA-N
XLogP6.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-Fluoro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
CID 71711443
{4-[4-(3-Chloro-2-methyl-phenylsulfamoyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711507
{4-[4-(3,5-Bis-trifluoromethyl-benzenesulfonylamino)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711645
[6-Chloro-3-methyl-4-(4-p-tolylsulfamoyl-phenyl)-naphthalen-2-yl]-acetic acid
CID 71711261
{6-Chloro-4-[4-(4-fluoro-phenylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711262
{6-Chloro-4-[4-(3-chloro-phenylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711382
{6-Chloro-4-[4-(3-chloro-2-methyl-phenylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711383
[4-(4-Benzylsulfamoyl-phenyl)-6-chloro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711384
{4-[4-(3-Chloro-phenylsulfamoyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711510
[4-(4-Benzenesulfonylamino-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711646
{6-Chloro-3-methyl-4-[4-(toluene-2-sulfonylamino)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711712
(E)-4-[4-[[2-[(4-tert-butylphenyl)methyl]-3,4-dichlorophenyl]sulfonylamino]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]but-3-enoic acid
CID 69347155

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid (CID 71711647) is 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is JKRRZDGZYRDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO4S/c1-15-18(13-24(32)33)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)31-36(34,35)23-5-3-2-4-22(23)26(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33).
What are the key properties of 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid has a molecular weight of 533.96 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).