ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate

C13H20N2O4S — CID 61459123

IUPACethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(CC)c(N)c1
InChIInChI=1S/C13H20N2O4S/c1-3-10-5-6-11(9-12(10)14)15-20(17,18)8-7-13(16)19-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyCPBQFMWBYDPSPU-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.53
Rot. Bonds7

About ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate

ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate (PubChem CID 61459123) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
PubChem CID61459123
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(CC)c(N)c1
InChIInChI=1S/C13H20N2O4S/c1-3-10-5-6-11(9-12(10)14)15-20(17,18)8-7-13(16)19-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyCPBQFMWBYDPSPU-UHFFFAOYSA-N
XLogP1.53
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.53
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 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
N-(3-amino-4-ethylphenyl)-2-methoxyethanesulfonamide
CID 55009496
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
CID 61459319
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83067721
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 3-[(3-amino-2-pyridinyl)sulfamoyl]propanoate
CID 113391864
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate (CID 61459123) is ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1ccc(CC)c(N)c1.
What is the InChIKey of ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate?
The InChIKey is CPBQFMWBYDPSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-10-5-6-11(9-12(10)14)15-20(17,18)8-7-13(16)19-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate?
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 61459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).