4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C29H28ClNO6S — CID 126480820

IUPAC4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(N(CC(C)C)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C29H28ClNO6S/c1-17(2)16-31(20-9-11-21(12-10-20)37-22-13-18(3)27(30)19(4)14-22)38(35,36)26-15-25(29(33)34)28(32)24-8-6-5-7-23(24)26/h5-15,17,32H,16H2,1-4H3,(H,33,34)
InChIKeyMVJAELKNEUGDEQ-UHFFFAOYSA-N
MW554.06 g/mol
LogP7.16
Rot. Bonds8

About 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480820) has the molecular formula C29H28ClNO6S and a molecular weight of 554.06 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480820
Molecular FormulaC29H28ClNO6S
Molecular Weight554.06 g/mol
Exact Mass553.13
IUPAC Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(N(CC(C)C)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C29H28ClNO6S/c1-17(2)16-31(20-9-11-21(12-10-20)37-22-13-18(3)27(30)19(4)14-22)38(35,36)26-15-25(29(33)34)28(32)24-8-6-5-7-23(24)26/h5-15,17,32H,16H2,1-4H3,(H,33,34)
InChIKeyMVJAELKNEUGDEQ-UHFFFAOYSA-N
XLogP7.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480820) is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is Cc1cc(Oc2ccc(N(CC(C)C)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is MVJAELKNEUGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6S/c1-17(2)16-31(20-9-11-21(12-10-20)37-22-13-18(3)27(30)19(4)14-22)38(35,36)26-15-25(29(33)34)28(32)24-8-6-5-7-23(24)26/h5-15,17,32H,16H2,1-4H3,(H,33,34).
What are the key properties of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 554.06 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).