2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid

C13H18N2O4S — CID 116650211

IUPAC2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CCCc2cc(N)ccc21
InChIInChI=1S/C13H18N2O4S/c1-8(13(16)17)20(18,19)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-8,12,15H,2-4,14H2,1H3,(H,16,17)
InChIKeyIPJWCGBJPHFADO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.04
Rot. Bonds4

About 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid

2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid (PubChem CID 116650211) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
PubChem CID116650211
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CCCc2cc(N)ccc21
InChIInChI=1S/C13H18N2O4S/c1-8(13(16)17)20(18,19)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-8,12,15H,2-4,14H2,1H3,(H,16,17)
InChIKeyIPJWCGBJPHFADO-UHFFFAOYSA-N
XLogP1.04
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.04
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

methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
CID 116650191
3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
CID 116650192
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)cyclopentanesulfonamide
CID 105361458
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-propan-2-yloxyethanesulfonamide
CID 116650215
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4,6-trimethylbenzenesulfonamide
CID 120722170
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722353
6-amino-1-[[cyclohexyl(methyl)sulfamoyl]amino]-1,2,3,4-tetrahydronaphthalene;hydrochloride
CID 120722191
3-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1,1-dimethylurea
CID 116650161
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dimethylbenzenesulfonamide
CID 120722095
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 120722372
N-[5-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-2-methylphenyl]acetamide
CID 120722247
1-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650654

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid (CID 116650211) is 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NC1CCCc2cc(N)ccc21.
What is the InChIKey of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid?
The InChIKey is IPJWCGBJPHFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(13(16)17)20(18,19)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-8,12,15H,2-4,14H2,1H3,(H,16,17).
What are the key properties of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid?
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 116650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).