4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid

C23H21Cl2NO6S — CID 126480760

IUPAC4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H21Cl2NO6S/c1-14(2)13-26(16-4-9-19(23(28)29)21(27)12-16)33(30,31)18-7-5-17(6-8-18)32-22-10-3-15(24)11-20(22)25/h3-12,14,27H,13H2,1-2H3,(H,28,29)
InChIKeyKYOPZXYIZAARHX-UHFFFAOYSA-N
MW510.40 g/mol
LogP6.04
Rot. Bonds8

About 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid

4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (PubChem CID 126480760) has the molecular formula C23H21Cl2NO6S and a molecular weight of 510.40 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
PubChem CID126480760
Molecular FormulaC23H21Cl2NO6S
Molecular Weight510.40 g/mol
Exact Mass509.05
IUPAC Name4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H21Cl2NO6S/c1-14(2)13-26(16-4-9-19(23(28)29)21(27)12-16)33(30,31)18-7-5-17(6-8-18)32-22-10-3-15(24)11-20(22)25/h3-12,14,27H,13H2,1-2H3,(H,28,29)
InChIKeyKYOPZXYIZAARHX-UHFFFAOYSA-N
XLogP6.04
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (CID 126480760) is 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The InChIKey is KYOPZXYIZAARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO6S/c1-14(2)13-26(16-4-9-19(23(28)29)21(27)12-16)33(30,31)18-7-5-17(6-8-18)32-22-10-3-15(24)11-20(22)25/h3-12,14,27H,13H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid has a molecular weight of 510.40 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126480760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).