3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid

C15H18N2O5S — CID 119191082

IUPAC3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H18N2O5S/c1-3-10-16-23(21,22)13-7-5-12(6-8-13)15(20)17(4-2)11-9-14(18)19/h1,5-8,16H,4,9-11H2,2H3,(H,18,19)
InChIKeyWSVLAJTXYXYXLL-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.53
Rot. Bonds8

About 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid

3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid (PubChem CID 119191082) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
PubChem CID119191082
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H18N2O5S/c1-3-10-16-23(21,22)13-7-5-12(6-8-13)15(20)17(4-2)11-9-14(18)19/h1,5-8,16H,4,9-11H2,2H3,(H,18,19)
InChIKeyWSVLAJTXYXYXLL-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-propyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 31741575
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
CID 54899068
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
N,N-dipropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 38550193
4-(2-aminoethylsulfamoyl)-N,N-diethylbenzamide;hydrochloride
CID 119960282
N,N-diethyl-4-(2-phenylethylsulfamoyl)benzamide
CID 47952538
N-cyclohexyl-N-methyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297905

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid (CID 119191082) is 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid is C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid?
The InChIKey is WSVLAJTXYXYXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-10-16-23(21,22)13-7-5-12(6-8-13)15(20)17(4-2)11-9-14(18)19/h1,5-8,16H,4,9-11H2,2H3,(H,18,19).
What are the key properties of 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid?
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid has a molecular weight of 338.39 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119191082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).