methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate

C12H18N2O5S — CID 107213720

IUPACmethyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCCc1ccc(S(=O)(=O)NCC(O)C(=O)OC)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-8-4-5-9(6-10(8)13)20(17,18)14-7-11(15)12(16)19-2/h4-6,11,14-15H,3,7,13H2,1-2H3
InChIKeyXLHSGEKPTPZZKL-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.36
Rot. Bonds6

About methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate

methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate (PubChem CID 107213720) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate
PubChem CID107213720
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCCc1ccc(S(=O)(=O)NCC(O)C(=O)OC)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-8-4-5-9(6-10(8)13)20(17,18)14-7-11(15)12(16)19-2/h4-6,11,14-15H,3,7,13H2,1-2H3
InChIKeyXLHSGEKPTPZZKL-UHFFFAOYSA-N
XLogP-0.36
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213744
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
methyl 2-hydroxy-3-[(4-methylsulfonylphenyl)sulfonylamino]propanoate
CID 103878746
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
2-[(3-amino-4-ethylphenyl)sulfonylamino]acetamide
CID 43257083
3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
N-[2-[(3-amino-4-ethylphenyl)sulfonylamino]ethyl]acetamide
CID 43552681
2-[2-[(3-amino-4-ethylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233792
3-amino-N-(2,2-dimethylpropyl)-4-ethylbenzenesulfonamide
CID 61168643
3-amino-N-(cyclopentylmethyl)-4-ethylbenzenesulfonamide
CID 43370862
3-amino-4-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034450
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate (CID 107213720) is methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate is CCc1ccc(S(=O)(=O)NCC(O)C(=O)OC)cc1N.
What is the InChIKey of methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate?
The InChIKey is XLHSGEKPTPZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-8-4-5-9(6-10(8)13)20(17,18)14-7-11(15)12(16)19-2/h4-6,11,14-15H,3,7,13H2,1-2H3.
What are the key properties of methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate?
methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate has a molecular weight of 302.35 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-4-ethylphenyl)sulfonylamino]-2-hydroxypropanoate is sourced from PubChem (CID 107213720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).