methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate

C14H22N2O4S — CID 61114911

IUPACmethyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O4S/c1-11(2)10-16(9-8-14(17)20-3)21(18,19)13-6-4-12(15)5-7-13/h4-7,11H,8-10,15H2,1-3H3
InChIKeyXCZVEOHOOWJZGN-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.48
Rot. Bonds7

About methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate

methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate (PubChem CID 61114911) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
PubChem CID61114911
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O4S/c1-11(2)10-16(9-8-14(17)20-3)21(18,19)13-6-4-12(15)5-7-13/h4-7,11H,8-10,15H2,1-3H3
InChIKeyXCZVEOHOOWJZGN-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 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213
methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate
CID 60959587
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
methyl 3-[(4-aminophenyl)sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanoate
CID 18678924
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61069083
methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
CID 60959588
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
CID 55819970
[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 11047928
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate (CID 61114911) is methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The InChIKey is XCZVEOHOOWJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)10-16(9-8-14(17)20-3)21(18,19)13-6-4-12(15)5-7-13/h4-7,11H,8-10,15H2,1-3H3.
What are the key properties of methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate?
methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate 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 methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 61114911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).