(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one

C16H21NO4S — CID 124618500

IUPAC(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one
SMILESC=C(C)C[C@@H](C)C(=O)N1CCOc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C16H21NO4S/c1-11(2)9-12(3)16(18)17-7-8-21-15-6-5-13(10-14(15)17)22(4,19)20/h5-6,10,12H,1,7-9H2,2-4H3/t12-/m1/s1
InChIKeyTUHBUXKQIQHNGL-GFCCVEGCSA-N
MW323.41 g/mol
LogP2.42
Rot. Bonds4

About (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one

(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one (PubChem CID 124618500) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one
PubChem CID124618500
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one
SMILESC=C(C)C[C@@H](C)C(=O)N1CCOc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C16H21NO4S/c1-11(2)9-12(3)16(18)17-7-8-21-15-6-5-13(10-14(15)17)22(4,19)20/h5-6,10,12H,1,7-9H2,2-4H3/t12-/m1/s1
InChIKeyTUHBUXKQIQHNGL-GFCCVEGCSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.42
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 (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The IUPAC name of (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one (CID 124618500) is (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one.
What is the SMILES notation for (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The canonical SMILES for (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one is C=C(C)C[C@@H](C)C(=O)N1CCOc2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The InChIKey is TUHBUXKQIQHNGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11(2)9-12(3)16(18)17-7-8-21-15-6-5-13(10-14(15)17)22(4,19)20/h5-6,10,12H,1,7-9H2,2-4H3/t12-/m1/s1.
What are the key properties of (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one?
(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one has a molecular weight of 323.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one is sourced from PubChem (CID 124618500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).