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

C26H22ClNO4S — CID 71711261

IUPAC2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-16-3-9-22(10-4-16)28-33(31,32)23-11-6-18(7-12-23)26-17(2)20(14-25(29)30)13-19-5-8-21(27)15-24(19)26/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyBFSKIKCELKYDJT-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.20
Rot. Bonds6

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

2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711261) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711261
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-16-3-9-22(10-4-16)28-33(31,32)23-11-6-18(7-12-23)26-17(2)20(14-25(29)30)13-19-5-8-21(27)15-24(19)26/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyBFSKIKCELKYDJT-UHFFFAOYSA-N
XLogP6.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
{4-[4-(3,5-Bis-trifluoromethyl-benzenesulfonylamino)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711645
{6-Chloro-4-[4-(4-fluoro-phenylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711262
2-[6-Chloro-4-[4-(cyclohexylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711327
{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
2-[6-Chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
CID 71711385
{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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid (CID 71711261) is 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid is Cc1ccc(NS(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is BFSKIKCELKYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-16-3-9-22(10-4-16)28-33(31,32)23-11-6-18(7-12-23)26-17(2)20(14-25(29)30)13-19-5-8-21(27)15-24(19)26/h3-13,15,28H,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid has a molecular weight of 479.99 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).