2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate

C19H23NO6S — CID 171550008

IUPAC2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate
SMILESNS(=O)(=O)c1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C19H23NO6S/c20-27(24,25)18-10-8-16(9-11-18)15-6-4-14(5-7-15)2-1-3-19(23)26-13-17(22)12-21/h4-11,17,21-22H,1-3,12-13H2,(H2,20,24,25)
InChIKeyPUPATHWWUJTYKG-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.22
Rot. Bonds9

About 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate

2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate (PubChem CID 171550008) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate
PubChem CID171550008
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate
SMILESNS(=O)(=O)c1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C19H23NO6S/c20-27(24,25)18-10-8-16(9-11-18)15-6-4-14(5-7-15)2-1-3-19(23)26-13-17(22)12-21/h4-11,17,21-22H,1-3,12-13H2,(H2,20,24,25)
InChIKeyPUPATHWWUJTYKG-UHFFFAOYSA-N
XLogP1.22
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate?
The IUPAC name of 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate (CID 171550008) is 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate is NS(=O)(=O)c1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate?
The InChIKey is PUPATHWWUJTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c20-27(24,25)18-10-8-16(9-11-18)15-6-4-14(5-7-15)2-1-3-19(23)26-13-17(22)12-21/h4-11,17,21-22H,1-3,12-13H2,(H2,20,24,25).
What are the key properties of 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate?
2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate has a molecular weight of 393.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate is sourced from PubChem (CID 171550008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).