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

C12H16N2O3S — CID 82098710

IUPAC2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2c(c1)NCC(C)O2
InChIInChI=1S/C12H16N2O3S/c1-3-6-14-18(15,16)10-4-5-12-11(7-10)13-8-9(2)17-12/h3-5,7,9,13-14H,1,6,8H2,2H3
InChIKeyQMGASSNAHMNCHY-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.34
Rot. Bonds4

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

2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide (PubChem CID 82098710) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
PubChem CID82098710
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2c(c1)NCC(C)O2
InChIInChI=1S/C12H16N2O3S/c1-3-6-14-18(15,16)10-4-5-12-11(7-10)13-8-9(2)17-12/h3-5,7,9,13-14H,1,6,8H2,2H3
InChIKeyQMGASSNAHMNCHY-UHFFFAOYSA-N
XLogP1.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098746
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 80503022
2-methyl-6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098781
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
N-ethyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 82059310
4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
CID 95969900
(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
CID 167718558
6-[(3,5-dimethylcyclohexylidene)methyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 123180259
2-methyl-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119973166
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide (CID 82098710) is 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide is C=CCNS(=O)(=O)c1ccc2c(c1)NCC(C)O2.
What is the InChIKey of 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QMGASSNAHMNCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-6-14-18(15,16)10-4-5-12-11(7-10)13-8-9(2)17-12/h3-5,7,9,13-14H,1,6,8H2,2H3.
What are the key properties of 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide?
2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82098710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).