methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate

C26H21F2NO4S — CID 86695014

IUPACmethyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H21F2NO4S/c1-16-19(14-25(30)33-2)13-18-3-6-21(28)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-20(27)8-10-22/h3-13,15,29H,14H2,1-2H3
InChIKeyQLNCTIVASAZGEV-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.61
Rot. Bonds6

About methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate

methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (PubChem CID 86695014) has the molecular formula C26H21F2NO4S and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
PubChem CID86695014
Molecular FormulaC26H21F2NO4S
Molecular Weight481.52 g/mol
Exact Mass481.12
IUPAC Namemethyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H21F2NO4S/c1-16-19(14-25(30)33-2)13-18-3-6-21(28)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-20(27)8-10-22/h3-13,15,29H,14H2,1-2H3
InChIKeyQLNCTIVASAZGEV-UHFFFAOYSA-N
XLogP5.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711445
2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71711645
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
CID 86695019
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
2-[4-[4-(2,4-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71712141
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712198
methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
CID 86694985
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methoxyacetamide
CID 33102586
methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (CID 86695014) is methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The InChIKey is QLNCTIVASAZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO4S/c1-16-19(14-25(30)33-2)13-18-3-6-21(28)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-20(27)8-10-22/h3-13,15,29H,14H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate has a molecular weight of 481.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86695014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).