2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine

C12H18N2O3S — CID 82355062

IUPAC2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine
SMILESCCN1CCOc2ccc(S(=O)(=O)CCN)cc21
InChIInChI=1S/C12H18N2O3S/c1-2-14-6-7-17-12-4-3-10(9-11(12)14)18(15,16)8-5-13/h3-4,9H,2,5-8,13H2,1H3
InChIKeyNLBFNTBAGPKNCU-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.64
Rot. Bonds4

About 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine

2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine (PubChem CID 82355062) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine
PubChem CID82355062
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine
SMILESCCN1CCOc2ccc(S(=O)(=O)CCN)cc21
InChIInChI=1S/C12H18N2O3S/c1-2-14-6-7-17-12-4-3-10(9-11(12)14)18(15,16)8-5-13/h3-4,9H,2,5-8,13H2,1H3
InChIKeyNLBFNTBAGPKNCU-UHFFFAOYSA-N
XLogP0.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine?
The IUPAC name of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine (CID 82355062) is 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine.
What is the SMILES notation for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine?
The canonical SMILES for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine is CCN1CCOc2ccc(S(=O)(=O)CCN)cc21.
What is the InChIKey of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine?
The InChIKey is NLBFNTBAGPKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-14-6-7-17-12-4-3-10(9-11(12)14)18(15,16)8-5-13/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine?
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine has a molecular weight of 270.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]ethanamine is sourced from PubChem (CID 82355062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).