7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride

C13H14Cl2F3N3O2S — CID 22443085

IUPAC7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C13H12F3N3O2S.2ClH/c14-13(15,16)22(20,21)19-7-8-1-2-9-3-4-10(12(17)18)6-11(9)5-8;;/h1-6,19H,7H2,(H3,17,18);2*1H
InChIKeyCYRJAZKHJNMQNV-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.91
Rot. Bonds4

About 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride

7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride (PubChem CID 22443085) has the molecular formula C13H14Cl2F3N3O2S and a molecular weight of 404.24 g/mol. Its IUPAC name is 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride
PubChem CID22443085
Molecular FormulaC13H14Cl2F3N3O2S
Molecular Weight404.24 g/mol
Exact Mass403.01
IUPAC Name7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C13H12F3N3O2S.2ClH/c14-13(15,16)22(20,21)19-7-8-1-2-9-3-4-10(12(17)18)6-11(9)5-8;;/h1-6,19H,7H2,(H3,17,18);2*1H
InChIKeyCYRJAZKHJNMQNV-UHFFFAOYSA-N
XLogP2.91
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride (CID 22443085) is 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)C(F)(F)F)cc2c1.
What is the InChIKey of 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride?
The InChIKey is CYRJAZKHJNMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S.2ClH/c14-13(15,16)22(20,21)19-7-8-1-2-9-3-4-10(12(17)18)6-11(9)5-8;;/h1-6,19H,7H2,(H3,17,18);2*1H.
What are the key properties of 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride?
7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride has a molecular weight of 404.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 22443085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).