2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid

C24H23Cl2NO4S — CID 177371413

IUPAC2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(CC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2NO4S/c1-16(2)15-27(32(30,31)24-21(25)4-3-5-22(24)26)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(28)29/h3-13,16H,14-15H2,1-2H3,(H,28,29)
InChIKeyHPXMIIADFRZAMT-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.14
Rot. Bonds8

About 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid

2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid (PubChem CID 177371413) has the molecular formula C24H23Cl2NO4S and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
PubChem CID177371413
Molecular FormulaC24H23Cl2NO4S
Molecular Weight492.42 g/mol
Exact Mass491.07
IUPAC Name2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(CC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2NO4S/c1-16(2)15-27(32(30,31)24-21(25)4-3-5-22(24)26)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(28)29/h3-13,16H,14-15H2,1-2H3,(H,28,29)
InChIKeyHPXMIIADFRZAMT-UHFFFAOYSA-N
XLogP6.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid (CID 177371413) is 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid is CC(C)CN(c1ccc(-c2ccc(CC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid?
The InChIKey is HPXMIIADFRZAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4S/c1-16(2)15-27(32(30,31)24-21(25)4-3-5-22(24)26)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(28)29/h3-13,16H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid?
2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid has a molecular weight of 492.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid is sourced from PubChem (CID 177371413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).