4-(4-methylphenyl)sulfonyl-1,4-benzoxazine

C15H13NO3S — CID 71420158

IUPAC4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2C=COc3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-12-6-8-13(9-7-12)20(17,18)16-10-11-19-15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeyRNVYYOIKIAJSQP-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.05
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine

4-(4-methylphenyl)sulfonyl-1,4-benzoxazine (PubChem CID 71420158) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
PubChem CID71420158
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
SMILESCc1ccc(S(=O)(=O)N2C=COc3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-12-6-8-13(9-7-12)20(17,18)16-10-11-19-15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeyRNVYYOIKIAJSQP-UHFFFAOYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
(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
2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 139233340
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide
CID 58900608
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine (CID 71420158) is 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine is Cc1ccc(S(=O)(=O)N2C=COc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
The InChIKey is RNVYYOIKIAJSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-12-6-8-13(9-7-12)20(17,18)16-10-11-19-15-5-3-2-4-14(15)16/h2-11H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine?
4-(4-methylphenyl)sulfonyl-1,4-benzoxazine has a molecular weight of 287.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1,4-benzoxazine is sourced from PubChem (CID 71420158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).