methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate

C19H22N2O4S — CID 120722237

IUPACmethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC2CCCc3cc(N)ccc32)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)15-6-2-4-13(10-15)12-26(23,24)21-18-7-3-5-14-11-16(20)8-9-17(14)18/h2,4,6,8-11,18,21H,3,5,7,12,20H2,1H3
InChIKeyXOMNLKQAPXVILI-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.55
Rot. Bonds5

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

methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate (PubChem CID 120722237) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
PubChem CID120722237
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC2CCCc3cc(N)ccc32)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)15-6-2-4-13(10-15)12-26(23,24)21-18-7-3-5-14-11-16(20)8-9-17(14)18/h2,4,6,8-11,18,21H,3,5,7,12,20H2,1H3
InChIKeyXOMNLKQAPXVILI-UHFFFAOYSA-N
XLogP2.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.55
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

N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 120721901
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
CID 120722252
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
CID 116650191
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(4-fluorophenyl)methanesulfonamide;hydrochloride
CID 120722112
3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]propanoic acid
CID 116650192
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]thiophene-2-carboxylate
CID 120722107
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-propan-2-yloxyethanesulfonamide
CID 116650215
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
1-(3-chlorophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 43906029

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate (CID 120722237) is methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NC2CCCc3cc(N)ccc32)c1.
What is the InChIKey of methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate?
The InChIKey is XOMNLKQAPXVILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)15-6-2-4-13(10-15)12-26(23,24)21-18-7-3-5-14-11-16(20)8-9-17(14)18/h2,4,6,8-11,18,21H,3,5,7,12,20H2,1H3.
What are the key properties of methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate?
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate has a molecular weight of 374.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 120722237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).