4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

C18H21NO4S — CID 110412114

IUPAC4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1C
InChIInChI=1S/C18H21NO4S/c1-12-5-6-16-15(9-12)19(7-8-23-16)24(20,21)18-11-13(2)17(22-4)10-14(18)3/h5-6,9-11H,7-8H2,1-4H3
InChIKeyFKNKCFSUPKYKOH-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.21
Rot. Bonds3

About 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 110412114) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID110412114
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1C
InChIInChI=1S/C18H21NO4S/c1-12-5-6-16-15(9-12)19(7-8-23-16)24(20,21)18-11-13(2)17(22-4)10-14(18)3/h5-6,9-11H,7-8H2,1-4H3
InChIKeyFKNKCFSUPKYKOH-UHFFFAOYSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
4-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301680
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639268
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 110412114) is 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is COc1cc(C)c(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FKNKCFSUPKYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-5-6-16-15(9-12)19(7-8-23-16)24(20,21)18-11-13(2)17(22-4)10-14(18)3/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 347.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110412114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).