4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C17H19NO5S — CID 39329827

IUPAC4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C17H19NO5S/c1-12-10-15(21-2)16(22-3)11-17(12)24(19,20)18-8-9-23-14-7-5-4-6-13(14)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNPIACDLRFCBNGS-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.60
Rot. Bonds4

About 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 39329827) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID39329827
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C17H19NO5S/c1-12-10-15(21-2)16(22-3)11-17(12)24(19,20)18-8-9-23-14-7-5-4-6-13(14)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNPIACDLRFCBNGS-UHFFFAOYSA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301680
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110412114
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
6-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1,6-benzoxazocine
CID 141181124
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865770
4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 39329827) is 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1cc(C)c(S(=O)(=O)N2CCOc3ccccc32)cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NPIACDLRFCBNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-10-15(21-2)16(22-3)11-17(12)24(19,20)18-8-9-23-14-7-5-4-6-13(14)18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 349.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 39329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).