N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide

C12H17N3O4S — CID 106333609

IUPACN-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O4S/c1-13-20(17,18)5-4-14-7-9-2-3-11-10(6-9)15-12(16)8-19-11/h2-3,6,13-14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyOQMYTYIENIZIBG-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.34
Rot. Bonds6

About N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide

N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide (PubChem CID 106333609) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
PubChem CID106333609
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O4S/c1-13-20(17,18)5-4-14-7-9-2-3-11-10(6-9)15-12(16)8-19-11/h2-3,6,13-14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyOQMYTYIENIZIBG-UHFFFAOYSA-N
XLogP-0.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075578
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide (CID 106333609) is N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide is CNS(=O)(=O)CCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide?
The InChIKey is OQMYTYIENIZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-13-20(17,18)5-4-14-7-9-2-3-11-10(6-9)15-12(16)8-19-11/h2-3,6,13-14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide?
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide is sourced from PubChem (CID 106333609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).