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

C26H22ClNO4S — CID 71711712

IUPAC2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H22ClNO4S/c1-16-5-3-4-6-24(16)33(31,32)28-22-11-8-18(9-12-22)26-17(2)20(14-25(29)30)13-19-7-10-21(27)15-23(19)26/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyPUDHLORWFWVCET-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.20
Rot. Bonds6

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

2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711712) 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-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711712
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H22ClNO4S/c1-16-5-3-4-6-24(16)33(31,32)28-22-11-8-18(9-12-22)26-17(2)20(14-25(29)30)13-19-7-10-21(27)15-23(19)26/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyPUDHLORWFWVCET-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid (CID 71711712) is 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is PUDHLORWFWVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-16-5-3-4-6-24(16)33(31,32)28-22-11-8-18(9-12-22)26-17(2)20(14-25(29)30)13-19-7-10-21(27)15-23(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-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-[(2-methylphenyl)sulfonylamino]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-[(2-methylphenyl)sulfonylamino]phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).