3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid

C13H18N2O5S — CID 62826009

IUPAC3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-15(9(2)8-12(16)17)21(19,20)11-6-4-10(5-7-11)13(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyLUMDVADFVNPWRL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.66
Rot. Bonds7

About 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid

3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid (PubChem CID 62826009) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
PubChem CID62826009
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-15(9(2)8-12(16)17)21(19,20)11-6-4-10(5-7-11)13(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyLUMDVADFVNPWRL-UHFFFAOYSA-N
XLogP0.66
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(4-propylphenyl)sulfonylamino]butanoic acid
CID 62827439
4-[ethyl(hydroxy)sulfamoyl]benzamide
CID 91012297
4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818725
4-acetyl-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103189656
3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827786
4-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]benzamide
CID 51926702
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827080
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 58597535
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid (CID 62826009) is 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid?
The InChIKey is LUMDVADFVNPWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-15(9(2)8-12(16)17)21(19,20)11-6-4-10(5-7-11)13(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid?
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid is sourced from PubChem (CID 62826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).