3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid

C15H20N2O5S — CID 119191062

IUPAC3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N(CC)CCC(=O)O)c1
InChIInChI=1S/C15H20N2O5S/c1-3-9-16-23(21,22)13-7-5-6-12(11-13)15(20)17(4-2)10-8-14(18)19/h3,5-7,11,16H,1,4,8-10H2,2H3,(H,18,19)
InChIKeyZMWVSFPKDJOZRM-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.09
Rot. Bonds9

About 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid

3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid (PubChem CID 119191062) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid
PubChem CID119191062
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N(CC)CCC(=O)O)c1
InChIInChI=1S/C15H20N2O5S/c1-3-9-16-23(21,22)13-7-5-6-12(11-13)15(20)17(4-2)10-8-14(18)19/h3,5-7,11,16H,1,4,8-10H2,2H3,(H,18,19)
InChIKeyZMWVSFPKDJOZRM-UHFFFAOYSA-N
XLogP1.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(prop-2-enylsulfamoyl)benzamide
CID 51161787
N-methyl-N-phenyl-3-(prop-2-enylsulfamoyl)benzamide
CID 46421235
3-[[3-(cyclopentylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119191474
N-[(4-ethylphenyl)methyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 31542031
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid
CID 120685984
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 119652458
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
N,N-diethyl-3-(pentylsulfamoyl)benzamide
CID 109065070
N-[(2R)-pentan-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30906636
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 8966476

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid (CID 119191062) is 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid is C=CCNS(=O)(=O)c1cccc(C(=O)N(CC)CCC(=O)O)c1.
What is the InChIKey of 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid?
The InChIKey is ZMWVSFPKDJOZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-9-16-23(21,22)13-7-5-6-12(11-13)15(20)17(4-2)10-8-14(18)19/h3,5-7,11,16H,1,4,8-10H2,2H3,(H,18,19).
What are the key properties of 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid?
3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119191062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).