2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate

C12H18N2O4S — CID 10565133

IUPAC2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate
SMILESNCCCC(=O)OCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c13-8-1-2-12(15)18-9-7-10-3-5-11(6-4-10)19(14,16)17/h3-6H,1-2,7-9,13H2,(H2,14,16,17)
InChIKeyVPQSSRCSYDSXAO-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.16
Rot. Bonds7

About 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate

2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate (PubChem CID 10565133) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate
PubChem CID10565133
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate
SMILESNCCCC(=O)OCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c13-8-1-2-12(15)18-9-7-10-3-5-11(6-4-10)19(14,16)17/h3-6H,1-2,7-9,13H2,(H2,14,16,17)
InChIKeyVPQSSRCSYDSXAO-UHFFFAOYSA-N
XLogP0.16
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate (CID 10565133) is 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate is NCCCC(=O)OCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate?
The InChIKey is VPQSSRCSYDSXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-8-1-2-12(15)18-9-7-10-3-5-11(6-4-10)19(14,16)17/h3-6H,1-2,7-9,13H2,(H2,14,16,17).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate?
2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate has a molecular weight of 286.35 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 4-aminobutanoate is sourced from PubChem (CID 10565133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).