methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate

C20H22Cl2N2O7S — CID 142657581

IUPACmethyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
SMILESCCCCNS(=O)(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OC)cc2Cl)ccc1O
InChIInChI=1S/C20H22Cl2N2O7S/c1-3-4-7-23-32(28,29)17-10-13(5-6-16(17)25)31-20-14(21)8-12(9-15(20)22)24-18(26)11-19(27)30-2/h5-6,8-10,23,25H,3-4,7,11H2,1-2H3,(H,24,26)
InChIKeyNMUXEWQRJOGAJU-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.07
Rot. Bonds10

About methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate

methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate (PubChem CID 142657581) has the molecular formula C20H22Cl2N2O7S and a molecular weight of 505.38 g/mol. Its IUPAC name is methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
PubChem CID142657581
Molecular FormulaC20H22Cl2N2O7S
Molecular Weight505.38 g/mol
Exact Mass504.05
IUPAC Namemethyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
SMILESCCCCNS(=O)(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OC)cc2Cl)ccc1O
InChIInChI=1S/C20H22Cl2N2O7S/c1-3-4-7-23-32(28,29)17-10-13(5-6-16(17)25)31-20-14(21)8-12(9-15(20)22)24-18(26)11-19(27)30-2/h5-6,8-10,23,25H,3-4,7,11H2,1-2H3,(H,24,26)
InChIKeyNMUXEWQRJOGAJU-UHFFFAOYSA-N
XLogP4.07
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate (CID 142657581) is methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate is CCCCNS(=O)(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OC)cc2Cl)ccc1O.
What is the InChIKey of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?
The InChIKey is NMUXEWQRJOGAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O7S/c1-3-4-7-23-32(28,29)17-10-13(5-6-16(17)25)31-20-14(21)8-12(9-15(20)22)24-18(26)11-19(27)30-2/h5-6,8-10,23,25H,3-4,7,11H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate has a molecular weight of 505.38 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate is sourced from PubChem (CID 142657581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).