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

C26H19ClF3NO5S — CID 71711194

IUPAC2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF3NO5S/c1-15-18(13-24(32)33)12-17-2-5-19(27)14-23(17)25(15)16-3-10-22(11-4-16)37(34,35)31-20-6-8-21(9-7-20)36-26(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33)
InChIKeyWESDUNUZRXVCQO-UHFFFAOYSA-N
MW549.95 g/mol
LogP6.80
Rot. Bonds7

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

2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711194) has the molecular formula C26H19ClF3NO5S and a molecular weight of 549.95 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711194
Molecular FormulaC26H19ClF3NO5S
Molecular Weight549.95 g/mol
Exact Mass549.06
IUPAC Name2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF3NO5S/c1-15-18(13-24(32)33)12-17-2-5-19(27)14-23(17)25(15)16-3-10-22(11-4-16)37(34,35)31-20-6-8-21(9-7-20)36-26(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33)
InChIKeyWESDUNUZRXVCQO-UHFFFAOYSA-N
XLogP6.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid (CID 71711194) is 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is WESDUNUZRXVCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO5S/c1-15-18(13-24(32)33)12-17-2-5-19(27)14-23(17)25(15)16-3-10-22(11-4-16)37(34,35)31-20-6-8-21(9-7-20)36-26(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-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid has a molecular weight of 549.95 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).