4-[(3-aminophenyl)methylsulfamoyl]butanoic acid

C11H16N2O4S — CID 54951855

IUPAC4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
SMILESNc1cccc(CNS(=O)(=O)CCCC(=O)O)c1
InChIInChI=1S/C11H16N2O4S/c12-10-4-1-3-9(7-10)8-13-18(16,17)6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8,12H2,(H,14,15)
InChIKeyDIINOMISVGYTOE-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.55
Rot. Bonds7

About 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid

4-[(3-aminophenyl)methylsulfamoyl]butanoic acid (PubChem CID 54951855) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
PubChem CID54951855
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
SMILESNc1cccc(CNS(=O)(=O)CCCC(=O)O)c1
InChIInChI=1S/C11H16N2O4S/c12-10-4-1-3-9(7-10)8-13-18(16,17)6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8,12H2,(H,14,15)
InChIKeyDIINOMISVGYTOE-UHFFFAOYSA-N
XLogP0.55
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83068684
3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid
CID 60859947
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
CID 28513518
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
CID 115341245
4-(phenylmethoxysulfamoyl)butanoic acid
CID 64974140

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid (CID 54951855) is 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid is Nc1cccc(CNS(=O)(=O)CCCC(=O)O)c1.
What is the InChIKey of 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid?
The InChIKey is DIINOMISVGYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c12-10-4-1-3-9(7-10)8-13-18(16,17)6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8,12H2,(H,14,15).
What are the key properties of 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid?
4-[(3-aminophenyl)methylsulfamoyl]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methylsulfamoyl]butanoic acid is sourced from PubChem (CID 54951855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).