N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride

C21H23ClN2O3S — CID 69260301

IUPACN-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride
SMILESCNCCCC1Oc2ccccc2N(c2ccc3ccccc3c2)S1(=O)=O.Cl
InChIInChI=1S/C21H22N2O3S.ClH/c1-22-14-6-11-21-26-20-10-5-4-9-19(20)23(27(21,24)25)18-13-12-16-7-2-3-8-17(16)15-18;/h2-5,7-10,12-13,15,21-22H,6,11,14H2,1H3;1H
InChIKeyPJYLNYWTYMVWPR-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.45
Rot. Bonds5

About N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride

N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride (PubChem CID 69260301) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride
PubChem CID69260301
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC NameN-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride
SMILESCNCCCC1Oc2ccccc2N(c2ccc3ccccc3c2)S1(=O)=O.Cl
InChIInChI=1S/C21H22N2O3S.ClH/c1-22-14-6-11-21-26-20-10-5-4-9-19(20)23(27(21,24)25)18-13-12-16-7-2-3-8-17(16)15-18;/h2-5,7-10,12-13,15,21-22H,6,11,14H2,1H3;1H
InChIKeyPJYLNYWTYMVWPR-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride?
The IUPAC name of N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride (CID 69260301) is N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride is CNCCCC1Oc2ccccc2N(c2ccc3ccccc3c2)S1(=O)=O.Cl.
What is the InChIKey of N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride?
The InChIKey is PJYLNYWTYMVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S.ClH/c1-22-14-6-11-21-26-20-10-5-4-9-19(20)23(27(21,24)25)18-13-12-16-7-2-3-8-17(16)15-18;/h2-5,7-10,12-13,15,21-22H,6,11,14H2,1H3;1H.
What are the key properties of N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride?
N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 69260301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).