4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline

C14H14N2O3S — CID 61112339

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C14H14N2O3S/c15-11-5-7-12(8-6-11)20(17,18)16-9-10-19-14-4-2-1-3-13(14)16/h1-8H,9-10,15H2
InChIKeyFDOXQRHYOIQKRV-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.86
Rot. Bonds2

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

4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline (PubChem CID 61112339) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
PubChem CID61112339
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C14H14N2O3S/c15-11-5-7-12(8-6-11)20(17,18)16-9-10-19-14-4-2-1-3-13(14)16/h1-8H,9-10,15H2
InChIKeyFDOXQRHYOIQKRV-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 16764920
4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166782018
4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865792
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline (CID 61112339) is 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The InChIKey is FDOXQRHYOIQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-11-5-7-12(8-6-11)20(17,18)16-9-10-19-14-4-2-1-3-13(14)16/h1-8H,9-10,15H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline has a molecular weight of 290.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline is sourced from PubChem (CID 61112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).