2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine

C16H18N2O3S — CID 59761313

IUPAC2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine
SMILESCNCC[C@H]1Oc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H18N2O3S/c1-17-12-11-16-21-15-10-6-5-9-14(15)18(22(16,19)20)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m0/s1
InChIKeyNBXQAYWYHDHXML-INIZCTEOSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine

2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine (PubChem CID 59761313) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine
PubChem CID59761313
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine
SMILESCNCC[C@H]1Oc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H18N2O3S/c1-17-12-11-16-21-15-10-6-5-9-14(15)18(22(16,19)20)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m0/s1
InChIKeyNBXQAYWYHDHXML-INIZCTEOSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine?
The IUPAC name of 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine (CID 59761313) is 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine is CNCC[C@H]1Oc2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine?
The InChIKey is NBXQAYWYHDHXML-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-17-12-11-16-21-15-10-6-5-9-14(15)18(22(16,19)20)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine?
2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine has a molecular weight of 318.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine is sourced from PubChem (CID 59761313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).