ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate

C12H18N2O4S — CID 61498508

IUPACethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-4-18-12(15)9(3)14-19(16,17)11-6-8(2)5-10(13)7-11/h5-7,9,14H,4,13H2,1-3H3
InChIKeyDHSRDRHEXQEGLV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.81
Rot. Bonds5

About ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate

ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate (PubChem CID 61498508) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
PubChem CID61498508
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-4-18-12(15)9(3)14-19(16,17)11-6-8(2)5-10(13)7-11/h5-7,9,14H,4,13H2,1-3H3
InChIKeyDHSRDRHEXQEGLV-UHFFFAOYSA-N
XLogP0.81
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
3-amino-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43255674
3-amino-N-[(2S)-2-hydroxypropyl]-5-methylbenzenesulfonamide
CID 93081254
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
ethyl 2-[[3-(1-aminopropyl)phenyl]sulfonylamino]propanoate
CID 61499264
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate (CID 61498508) is ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1cc(C)cc(N)c1.
What is the InChIKey of ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate?
The InChIKey is DHSRDRHEXQEGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-18-12(15)9(3)14-19(16,17)11-6-8(2)5-10(13)7-11/h5-7,9,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate?
ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61498508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).