2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one

C18H16N2O5S — CID 3236240

IUPAC2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C18H16N2O5S/c21-18-15-6-1-2-7-16(15)19-17(25-18)13-4-3-5-14(12-13)26(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2
InChIKeyNKYCUYZMJXZVPJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.88
Rot. Bonds3

About 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one

2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one (PubChem CID 3236240) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one
PubChem CID3236240
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C18H16N2O5S/c21-18-15-6-1-2-7-16(15)19-17(25-18)13-4-3-5-14(12-13)26(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2
InChIKeyNKYCUYZMJXZVPJ-UHFFFAOYSA-N
XLogP1.88
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one (CID 3236240) is 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12.
What is the InChIKey of 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is NKYCUYZMJXZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-18-15-6-1-2-7-16(15)19-17(25-18)13-4-3-5-14(12-13)26(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2.
What are the key properties of 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one?
2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 372.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 3236240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).