2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C15H19N3O5S — CID 75768241

IUPAC2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(S(C)(=O)=O)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C15H19N3O5S/c1-15(13(19)16-11-5-3-4-6-12(11)23-15)14(20)17-7-9-18(10-8-17)24(2,21)22/h3-6H,7-10H2,1-2H3,(H,16,19)
InChIKeyJQIRIYPGNFVDAB-UHFFFAOYSA-N
MW353.40 g/mol
LogP-0.12
Rot. Bonds2

About 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 75768241) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID75768241
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(S(C)(=O)=O)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C15H19N3O5S/c1-15(13(19)16-11-5-3-4-6-12(11)23-15)14(20)17-7-9-18(10-8-17)24(2,21)22/h3-6H,7-10H2,1-2H3,(H,16,19)
InChIKeyJQIRIYPGNFVDAB-UHFFFAOYSA-N
XLogP-0.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 75768241) is 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CCN(S(C)(=O)=O)CC2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JQIRIYPGNFVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15(13(19)16-11-5-3-4-6-12(11)23-15)14(20)17-7-9-18(10-8-17)24(2,21)22/h3-6H,7-10H2,1-2H3,(H,16,19).
What are the key properties of 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 353.40 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).