2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine

C17H17NO3S — CID 139233340

IUPAC2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
SMILESC=C1C(C)Oc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(19,20)18-13(2)14(3)21-17-7-5-4-6-16(17)18/h4-11,14H,2H2,1,3H3
InChIKeyCWVIHSDPUWTBEN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.48
Rot. Bonds2

About 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine

2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine (PubChem CID 139233340) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine.

Molecular Properties

Compound Name2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
PubChem CID139233340
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
SMILESC=C1C(C)Oc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(19,20)18-13(2)14(3)21-17-7-5-4-6-16(17)18/h4-11,14H,2H2,1,3H3
InChIKeyCWVIHSDPUWTBEN-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 71420158
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
4-ethenylidene-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 15314637
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
CID 177479574
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
CID 25136623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The IUPAC name of 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine (CID 139233340) is 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine.
What is the SMILES notation for 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The canonical SMILES for 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine is C=C1C(C)Oc2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The InChIKey is CWVIHSDPUWTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(19,20)18-13(2)14(3)21-17-7-5-4-6-16(17)18/h4-11,14H,2H2,1,3H3.
What are the key properties of 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine has a molecular weight of 315.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine is sourced from PubChem (CID 139233340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).