4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide

C12H14N2O4S — CID 95969900

IUPAC4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H14N2O4S/c1-3-6-13-19(16,17)9-4-5-11-10(7-9)14(2)12(15)8-18-11/h3-5,7,13H,1,6,8H2,2H3
InChIKeyKVIAVQXJJIWIHI-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.51
Rot. Bonds4

About 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide

4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide (PubChem CID 95969900) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
PubChem CID95969900
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H14N2O4S/c1-3-6-13-19(16,17)9-4-5-11-10(7-9)14(2)12(15)8-18-11/h3-5,7,13H,1,6,8H2,2H3
InChIKeyKVIAVQXJJIWIHI-UHFFFAOYSA-N
XLogP0.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758981
N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758990
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783605
N-(2-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110759012
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
6-(1,3-benzodioxol-5-ylmethylsulfonyl)-4-methyl-1,4-benzoxazin-3-one
CID 158142505
5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759161
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
6-[3-[bis(prop-2-enyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
CID 110830665
2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098710
N-cyclopentyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759146
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide (CID 95969900) is 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide is C=CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide?
The InChIKey is KVIAVQXJJIWIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-6-13-19(16,17)9-4-5-11-10(7-9)14(2)12(15)8-18-11/h3-5,7,13H,1,6,8H2,2H3.
What are the key properties of 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide?
4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide has a molecular weight of 282.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 95969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).