methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate

C13H18N2O4S — CID 116650191

IUPACmethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1CCCc2cc(N)ccc21
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)8-20(17,18)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-7,12,15H,2-4,8,14H2,1H3
InChIKeyDHWKPEHUUQKTHS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.74
Rot. Bonds4

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

methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate (PubChem CID 116650191) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
PubChem CID116650191
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1CCCc2cc(N)ccc21
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)8-20(17,18)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-7,12,15H,2-4,8,14H2,1H3
InChIKeyDHWKPEHUUQKTHS-UHFFFAOYSA-N
XLogP0.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
CID 116650192
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
CID 120722252
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
CID 120722237
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-propan-2-yloxyethanesulfonamide
CID 116650215
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
CID 116650211
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)but-3-ene-1-sulfonamide;hydrochloride
CID 120722385
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 120721901
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)cyclopentanesulfonamide
CID 105361458
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(4-fluorophenyl)methanesulfonamide;hydrochloride
CID 120722112
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]thiophene-2-carboxylate
CID 120722107
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(oxolan-2-yl)methanesulfonamide;hydrochloride
CID 120721977
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4,6-trimethylbenzenesulfonamide
CID 120722170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate?
The IUPAC name of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate (CID 116650191) is methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate is COC(=O)CS(=O)(=O)NC1CCCc2cc(N)ccc21.
What is the InChIKey of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate?
The InChIKey is DHWKPEHUUQKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)8-20(17,18)15-12-4-2-3-9-7-10(14)5-6-11(9)12/h5-7,12,15H,2-4,8,14H2,1H3.
What are the key properties of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate?
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate has a molecular weight of 298.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate is sourced from PubChem (CID 116650191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).