2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine

C15H17NO4S — CID 81422050

IUPAC2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C2CNc3cc(S(C)(=O)=O)ccc3O2)c(C)o1
InChIInChI=1S/C15H17NO4S/c1-9-6-12(10(2)19-9)15-8-16-13-7-11(21(3,17)18)4-5-14(13)20-15/h4-7,15-16H,8H2,1-3H3
InChIKeyDSRNZNBADVVFIQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.85
Rot. Bonds2

About 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine

2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81422050) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81422050
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C2CNc3cc(S(C)(=O)=O)ccc3O2)c(C)o1
InChIInChI=1S/C15H17NO4S/c1-9-6-12(10(2)19-9)15-8-16-13-7-11(21(3,17)18)4-5-14(13)20-15/h4-7,15-16H,8H2,1-3H3
InChIKeyDSRNZNBADVVFIQ-UHFFFAOYSA-N
XLogP2.85
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81433623
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 80503022
2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 81433098
7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
CID 114286986
2-methyl-6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098781
2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82971062
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
2-methyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098710
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
2-ethyl-N-prop-2-enyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82098746
N'-(2-chloro-5-methylsulfonylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 31289347
4-(2-methyl-5-methylsulfonylphenyl)piperidine
CID 117386717

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (CID 81422050) is 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1cc(C2CNc3cc(S(C)(=O)=O)ccc3O2)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DSRNZNBADVVFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9-6-12(10(2)19-9)15-8-16-13-7-11(21(3,17)18)4-5-14(13)20-15/h4-7,15-16H,8H2,1-3H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 307.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81422050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).