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

C25H26FNO4S — CID 71711512

IUPAC2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H26FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-22(12-9-17)32(30,31)27-21-5-3-2-4-6-21/h7-13,15,21,27H,2-6,14H2,1H3,(H,28,29)
InChIKeyIUNHMIQMZWBBTR-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.19
Rot. Bonds6

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

2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711512) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711512
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H26FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-22(12-9-17)32(30,31)27-21-5-3-2-4-6-21/h7-13,15,21,27H,2-6,14H2,1H3,(H,28,29)
InChIKeyIUNHMIQMZWBBTR-UHFFFAOYSA-N
XLogP5.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-[(4-Chlorophenyl)sulfonylamino]-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44277781
2-[6-Fluoro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
CID 71711443
{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
2-[4-[4-(Benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71711577
(2R)-3-phenyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]propanoic acid
CID 10695165
sodium 2-[2-[(naphthalen-2-ylsulfonylamino)methyl]-2,3-dihydro-1H-inden-5-yl]acetate
CID 23673317
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
2-[6-Chloro-4-[4-(cyclohexylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711327
2-[6-Chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
CID 71711385
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
[4-(4-Diethylsulfamoyl-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71711512) is 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is IUNHMIQMZWBBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-16-19(14-24(28)29)13-18-7-10-20(26)15-23(18)25(16)17-8-11-22(12-9-17)32(30,31)27-21-5-3-2-4-6-21/h7-13,15,21,27H,2-6,14H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 455.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclohexylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).