4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid

C12H18N2O4S — CID 60782795

IUPAC4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N2O4S/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(8-10)19(13,17)18/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)(H2,13,17,18)
InChIKeyNCJWMQSUIQUKKM-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.85
Rot. Bonds7

About 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid

4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid (PubChem CID 60782795) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
PubChem CID60782795
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N2O4S/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(8-10)19(13,17)18/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)(H2,13,17,18)
InChIKeyNCJWMQSUIQUKKM-UHFFFAOYSA-N
XLogP0.85
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-[1-(3-cyclopropylpropylamino)ethyl]benzenesulfonamide
CID 115898656
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
3-[1-(2-chloroprop-2-enylamino)ethyl]benzenesulfonamide
CID 115574935

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid (CID 60782795) is 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid is CC(NCCCC(=O)O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid?
The InChIKey is NCJWMQSUIQUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(8-10)19(13,17)18/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)(H2,13,17,18).
What are the key properties of 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid?
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 60782795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).