6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C17H16N2O5S — CID 16764920

IUPAC6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O
InChIInChI=1S/C17H16N2O5S/c1-11-17(20)18-13-10-12(6-7-15(13)24-11)25(21,22)19-8-9-23-16-5-3-2-4-14(16)19/h2-7,10-11H,8-9H2,1H3,(H,18,20)
InChIKeyCCICZPGCXMHHPA-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.99
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 16764920) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID16764920
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O
InChIInChI=1S/C17H16N2O5S/c1-11-17(20)18-13-10-12(6-7-15(13)24-11)25(21,22)19-8-9-23-16-5-3-2-4-14(16)19/h2-7,10-11H,8-9H2,1H3,(H,18,20)
InChIKeyCCICZPGCXMHHPA-UHFFFAOYSA-N
XLogP1.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 124853473
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 16764920) is 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CCICZPGCXMHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-11-17(20)18-13-10-12(6-7-15(13)24-11)25(21,22)19-8-9-23-16-5-3-2-4-14(16)19/h2-7,10-11H,8-9H2,1H3,(H,18,20).
What are the key properties of 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 360.39 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 16764920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).