ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate

C12H18N2O4S — CID 69157083

IUPACethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(15)7-8-14-19(16,17)11-5-3-10(9-13)4-6-11/h3-6,14H,2,7-9,13H2,1H3
InChIKeyMNWKARPSJLTXHV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.38
Rot. Bonds7

About ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate

ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate (PubChem CID 69157083) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
PubChem CID69157083
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(15)7-8-14-19(16,17)11-5-3-10(9-13)4-6-11/h3-6,14H,2,7-9,13H2,1H3
InChIKeyMNWKARPSJLTXHV-UHFFFAOYSA-N
XLogP0.38
TPSA98.49 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 ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
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propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate (CID 69157083) is ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is MNWKARPSJLTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-18-12(15)7-8-14-19(16,17)11-5-3-10(9-13)4-6-11/h3-6,14H,2,7-9,13H2,1H3.
What are the key properties of ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate?
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 69157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).