4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

C17H19NO3S — CID 110639223

IUPAC4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1
InChIInChI=1S/C17H19NO3S/c1-3-14-5-7-15(8-6-14)22(19,20)18-10-11-21-17-9-4-13(2)12-16(17)18/h4-9,12H,3,10-11H2,1-2H3
InChIKeyMOQSHYUNYDCXIU-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.15
Rot. Bonds3

About 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639223) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID110639223
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1
InChIInChI=1S/C17H19NO3S/c1-3-14-5-7-15(8-6-14)22(19,20)18-10-11-21-17-9-4-13(2)12-16(17)18/h4-9,12H,3,10-11H2,1-2H3
InChIKeyMOQSHYUNYDCXIU-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
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
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108301
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
CID 67172734
2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
CID 166357431
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110412114
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 110639223) is 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is CCc1ccc(S(=O)(=O)N2CCOc3ccc(C)cc32)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MOQSHYUNYDCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-14-5-7-15(8-6-14)22(19,20)18-10-11-21-17-9-4-13(2)12-16(17)18/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 317.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).