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

C26H21ClFNO4S — CID 86695001

IUPACmethyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H21ClFNO4S/c1-16-19(14-25(30)33-2)13-18-3-6-20(27)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-21(28)8-10-22/h3-13,15,29H,14H2,1-2H3
InChIKeyBXFFLJJHJQKOAO-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.12
Rot. Bonds6

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

methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (PubChem CID 86695001) has the molecular formula C26H21ClFNO4S and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
PubChem CID86695001
Molecular FormulaC26H21ClFNO4S
Molecular Weight497.98 g/mol
Exact Mass497.09
IUPAC Namemethyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C26H21ClFNO4S/c1-16-19(14-25(30)33-2)13-18-3-6-20(27)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-21(28)8-10-22/h3-13,15,29H,14H2,1-2H3
InChIKeyBXFFLJJHJQKOAO-UHFFFAOYSA-N
XLogP6.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate with MolForge

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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
[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-(2-trifluoromethyl-benzenesulfonylamino)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711647
{6-Chloro-3-methyl-4-[4-(toluene-2-sulfonylamino)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711712
{6-Fluoro-4-[4-(4-fluoro-phenyl-sulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (CID 86695001) is methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The InChIKey is BXFFLJJHJQKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO4S/c1-16-19(14-25(30)33-2)13-18-3-6-20(27)15-24(18)26(16)17-4-11-23(12-5-17)34(31,32)29-22-9-7-21(28)8-10-22/h3-13,15,29H,14H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate has a molecular weight of 497.98 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86695001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).