4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C19H22N2O3S — CID 22550784

IUPAC4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2
InChIInChI=1S/C19H22N2O3S/c1-4-10-21(16-8-6-5-7-9-16)25(22,23)19-14-18-17(13-15(19)2)20(3)11-12-24-18/h4-9,13-14H,1,10-12H2,2-3H3
InChIKeyZFKFSLIQQXKTOL-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.20
Rot. Bonds5

About 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550784) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550784
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2
InChIInChI=1S/C19H22N2O3S/c1-4-10-21(16-8-6-5-7-9-16)25(22,23)19-14-18-17(13-15(19)2)20(3)11-12-24-18/h4-9,13-14H,1,10-12H2,2-3H3
InChIKeyZFKFSLIQQXKTOL-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550784) is 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2.
What is the InChIKey of 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is ZFKFSLIQQXKTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-10-21(16-8-6-5-7-9-16)25(22,23)19-14-18-17(13-15(19)2)20(3)11-12-24-18/h4-9,13-14H,1,10-12H2,2-3H3.
What are the key properties of 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-phenyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).