ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride

C19H22ClFN2O4S — CID 120722135

IUPACethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)c1.Cl
InChIInChI=1S/C19H21FN2O4S.ClH/c1-2-26-19(23)13-8-14(20)11-16(10-13)27(24,25)22-18-5-3-4-12-9-15(21)6-7-17(12)18;/h6-11,18,22H,2-5,21H2,1H3;1H
InChIKeyQEVNZGDDAGWYLM-UHFFFAOYSA-N
MW428.91 g/mol
LogP3.36
Rot. Bonds5

About ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride

ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride (PubChem CID 120722135) has the molecular formula C19H22ClFN2O4S and a molecular weight of 428.91 g/mol. Its IUPAC name is ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride
PubChem CID120722135
Molecular FormulaC19H22ClFN2O4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Nameethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)c1.Cl
InChIInChI=1S/C19H21FN2O4S.ClH/c1-2-26-19(23)13-8-14(20)11-16(10-13)27(24,25)22-18-5-3-4-12-9-15(21)6-7-17(12)18;/h6-11,18,22H,2-5,21H2,1H3;1H
InChIKeyQEVNZGDDAGWYLM-UHFFFAOYSA-N
XLogP3.36
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.36
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)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 120722372
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722353
ethyl 3-fluoro-5-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120726431
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
CID 116650191
N-[5-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-2-methylphenyl]acetamide
CID 120722247
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120722427
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 120722173
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 120721935
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)-1-(4-fluorophenyl)methanesulfonamide;hydrochloride
CID 120722112
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120722140
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]thiophene-2-carboxylate
CID 120722107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride?
The IUPAC name of ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride (CID 120722135) is ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride is CCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)c1.Cl.
What is the InChIKey of ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride?
The InChIKey is QEVNZGDDAGWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S.ClH/c1-2-26-19(23)13-8-14(20)11-16(10-13)27(24,25)22-18-5-3-4-12-9-15(21)6-7-17(12)18;/h6-11,18,22H,2-5,21H2,1H3;1H.
What are the key properties of ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride?
ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride has a molecular weight of 428.91 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 120722135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).