2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline

C15H16N2O3S — CID 61113471

IUPAC2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C15H16N2O3S/c1-11-6-7-15(12(16)10-11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3
InChIKeyQOGLZBFKABSWLN-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.16
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline

2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline (PubChem CID 61113471) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
PubChem CID61113471
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C15H16N2O3S/c1-11-6-7-15(12(16)10-11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3
InChIKeyQOGLZBFKABSWLN-UHFFFAOYSA-N
XLogP2.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-5-methylaniline
CID 61105637
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865760
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709
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
N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865770

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline (CID 61113471) is 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline is Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)c(N)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline?
The InChIKey is QOGLZBFKABSWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-11-6-7-15(12(16)10-11)21(18,19)17-8-9-20-14-5-3-2-4-13(14)17/h2-7,10H,8-9,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline?
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline has a molecular weight of 304.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline is sourced from PubChem (CID 61113471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).