6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one

C18H17NO6S — CID 25400586

IUPAC6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3S(C)(=O)=O)nc2cc1OC
InChIInChI=1S/C18H17NO6S/c1-4-24-15-9-12-13(10-14(15)23-2)19-17(25-18(12)20)11-7-5-6-8-16(11)26(3,21)22/h5-10H,4H2,1-3H3
InChIKeyUNPMSHQAFOCFFH-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.67
Rot. Bonds5

About 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one

6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one (PubChem CID 25400586) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one
PubChem CID25400586
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3S(C)(=O)=O)nc2cc1OC
InChIInChI=1S/C18H17NO6S/c1-4-24-15-9-12-13(10-14(15)23-2)19-17(25-18(12)20)11-7-5-6-8-16(11)26(3,21)22/h5-10H,4H2,1-3H3
InChIKeyUNPMSHQAFOCFFH-UHFFFAOYSA-N
XLogP2.67
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one (CID 25400586) is 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one is CCOc1cc2c(=O)oc(-c3ccccc3S(C)(=O)=O)nc2cc1OC.
What is the InChIKey of 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is UNPMSHQAFOCFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-4-24-15-9-12-13(10-14(15)23-2)19-17(25-18(12)20)11-7-5-6-8-16(11)26(3,21)22/h5-10H,4H2,1-3H3.
What are the key properties of 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one?
6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 375.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 25400586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).