4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one

C17H15NO4S — CID 102410648

IUPAC4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
SMILESC=CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C17H15NO4S/c1-3-16-14-6-4-5-7-15(14)18(17(19)22-16)23(20,21)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3
InChIKeyCLGHNKDOBWYJPN-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.57
Rot. Bonds3

About 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one

4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one (PubChem CID 102410648) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
PubChem CID102410648
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
SMILESC=CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C17H15NO4S/c1-3-16-14-6-4-5-7-15(14)18(17(19)22-16)23(20,21)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3
InChIKeyCLGHNKDOBWYJPN-UHFFFAOYSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.57
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-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one (CID 102410648) is 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one is C=CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The InChIKey is CLGHNKDOBWYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-3-16-14-6-4-5-7-15(14)18(17(19)22-16)23(20,21)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3.
What are the key properties of 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one has a molecular weight of 329.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 102410648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).