3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C20H25NO3S — CID 3848278

IUPAC3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-14-6-9-16(10-7-14)25(22,23)21-17-12-15(2)8-11-18(17)24-13-19(21)20(3,4)5/h6-12,19H,13H2,1-5H3
InChIKeyXITWLUWLYLPZIK-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.31
Rot. Bonds2

About 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 3848278) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID3848278
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIInChI=1S/C20H25NO3S/c1-14-6-9-16(10-7-14)25(22,23)21-17-12-15(2)8-11-18(17)24-13-19(21)20(3,4)5/h6-12,19H,13H2,1-5H3
InChIKeyXITWLUWLYLPZIK-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 3848278) is 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XITWLUWLYLPZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-6-9-16(10-7-14)25(22,23)21-17-12-15(2)8-11-18(17)24-13-19(21)20(3,4)5/h6-12,19H,13H2,1-5H3.
What are the key properties of 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 359.49 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 3848278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).