ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate

C12H18N2O4S — CID 54921028

IUPACethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)8-14-19(16,17)11-6-4-10(5-7-11)9(2)13/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyPNVPOYQQYHJRBY-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.55
Rot. Bonds6

About ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate

ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate (PubChem CID 54921028) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
PubChem CID54921028
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)8-14-19(16,17)11-6-4-10(5-7-11)9(2)13/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyPNVPOYQQYHJRBY-UHFFFAOYSA-N
XLogP0.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
CID 61295392
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
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CID 60817086
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839568
4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602
4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546293
4-(1-aminoethyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43097507
ethyl 2-[[4-(ethylsulfamoyl)benzoyl]amino]acetate
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4-(1-aminoethyl)-N-(cyclobutylmethyl)benzenesulfonamide
CID 43298854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate (CID 54921028) is ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate?
The InChIKey is PNVPOYQQYHJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-18-12(15)8-14-19(16,17)11-6-4-10(5-7-11)9(2)13/h4-7,9,14H,3,8,13H2,1-2H3.
What are the key properties of ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate?
ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 54921028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).