2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C27H18F7NO4S — CID 71711645

IUPAC2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H18F7NO4S/c1-14-17(9-24(36)37)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)35-40(38,39)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13,35H,9H2,1H3,(H,36,37)
InChIKeyKVQHALWQQBSPMU-UHFFFAOYSA-N
MW585.50 g/mol
LogP7.42
Rot. Bonds6

About 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711645) has the molecular formula C27H18F7NO4S and a molecular weight of 585.50 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711645
Molecular FormulaC27H18F7NO4S
Molecular Weight585.50 g/mol
Exact Mass585.08
IUPAC Name2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H18F7NO4S/c1-14-17(9-24(36)37)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)35-40(38,39)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13,35H,9H2,1H3,(H,36,37)
InChIKeyKVQHALWQQBSPMU-UHFFFAOYSA-N
XLogP7.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid with MolForge

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Related Compounds

2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711445
methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695014
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712198
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
methyl 2-[4-[4-(diethylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86695020
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
CID 86695019
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373112
3,5-difluoro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970283
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711645) is 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is KVQHALWQQBSPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7NO4S/c1-14-17(9-24(36)37)8-16-2-5-20(28)13-23(16)25(14)15-3-6-21(7-4-15)35-40(38,39)22-11-18(26(29,30)31)10-19(12-22)27(32,33)34/h2-8,10-13,35H,9H2,1H3,(H,36,37).
What are the key properties of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 585.50 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).