ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate

C14H22N2O4S — CID 10663093

IUPACethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O4S/c1-4-20-14(17)10-16(9-11(2)3)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyUMLQBDYNEAFUPV-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.48
Rot. Bonds7

About ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate

ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate (PubChem CID 10663093) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
PubChem CID10663093
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nameethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O4S/c1-4-20-14(17)10-16(9-11(2)3)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyUMLQBDYNEAFUPV-UHFFFAOYSA-N
XLogP1.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
methyl 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608
ethyl 2-[2-methylpropyl(sulfamoyl)amino]acetate
CID 112685988
ethyl 2-[(5-amino-1H-pyrazol-4-yl)sulfonyl-(2-methylpropyl)amino]acetate
CID 61107551
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-(2-methylpropyl)amino]acetate
CID 61107552
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[4-[bis(2-methylpropyl)sulfamoyl]anilino]-2-oxoacetate
CID 17311755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate (CID 10663093) is ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The InChIKey is UMLQBDYNEAFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-20-14(17)10-16(9-11(2)3)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate has a molecular weight of 314.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 10663093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).