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

C19H23ClN2O4S — CID 120722252

IUPACmethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCCc2cc(N)ccc21.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-25-19(22)17-7-3-2-5-14(17)12-26(23,24)21-18-8-4-6-13-11-15(20)9-10-16(13)18;/h2-3,5,7,9-11,18,21H,4,6,8,12,20H2,1H3;1H
InChIKeyBUFBXFIRARXEDA-UHFFFAOYSA-N
MW410.92 g/mol
LogP2.97
Rot. Bonds5

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

methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride (PubChem CID 120722252) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
PubChem CID120722252
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Namemethyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCCc2cc(N)ccc21.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-25-19(22)17-7-3-2-5-14(17)12-26(23,24)21-18-8-4-6-13-11-15(20)9-10-16(13)18;/h2-3,5,7,9-11,18,21H,4,6,8,12,20H2,1H3;1H
InChIKeyBUFBXFIRARXEDA-UHFFFAOYSA-N
XLogP2.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.97
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

methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
CID 120722237
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-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 120721901
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
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)but-3-ene-1-sulfonamide;hydrochloride
CID 120722385
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
CID 119970801
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)-1-(oxolan-2-yl)methanesulfonamide;hydrochloride
CID 120721977
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-thiophen-2-ylethanesulfonamide;hydrochloride
CID 120876305

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride (CID 120722252) is methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride is COC(=O)c1ccccc1CS(=O)(=O)NC1CCCc2cc(N)ccc21.Cl.
What is the InChIKey of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride?
The InChIKey is BUFBXFIRARXEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.ClH/c1-25-19(22)17-7-3-2-5-14(17)12-26(23,24)21-18-8-4-6-13-11-15(20)9-10-16(13)18;/h2-3,5,7,9-11,18,21H,4,6,8,12,20H2,1H3;1H.
What are the key properties of methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride?
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride has a molecular weight of 410.92 g/mol, XLogP of 2.97, 5 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)sulfamoylmethyl]benzoate;hydrochloride is sourced from PubChem (CID 120722252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).