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

C15H16N2O4S — CID 71493050

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1N
InChIInChI=1S/C15H16N2O4S/c1-20-14-7-6-11(10-12(14)16)22(18,19)17-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9,16H2,1H3
InChIKeyIGPXRXJERPINGE-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.87
Rot. Bonds3

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

5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline (PubChem CID 71493050) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
PubChem CID71493050
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1N
InChIInChI=1S/C15H16N2O4S/c1-20-14-7-6-11(10-12(14)16)22(18,19)17-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9,16H2,1H3
InChIKeyIGPXRXJERPINGE-UHFFFAOYSA-N
XLogP1.87
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline (CID 71493050) is 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1N.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline?
The InChIKey is IGPXRXJERPINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-14-7-6-11(10-12(14)16)22(18,19)17-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9,16H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline?
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline has a molecular weight of 320.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline is sourced from PubChem (CID 71493050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).