2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one

C13H18N2O4S — CID 61258539

IUPAC2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)9-6-10(14)13(16)15-7-8-19-12-5-3-2-4-11(12)15/h2-5,10H,6-9,14H2,1H3
InChIKeyFZQCKIIEDWQRGW-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.17
Rot. Bonds4

About 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one (PubChem CID 61258539) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
PubChem CID61258539
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H18N2O4S/c1-20(17,18)9-6-10(14)13(16)15-7-8-19-12-5-3-2-4-11(12)15/h2-5,10H,6-9,14H2,1H3
InChIKeyFZQCKIIEDWQRGW-UHFFFAOYSA-N
XLogP0.17
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 100610754
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
N-benzyl-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]methanesulfonamide
CID 100794182
4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107146294
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethanesulfonamide
CID 100785328

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one (CID 61258539) is 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCOc2ccccc21.
What is the InChIKey of 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is FZQCKIIEDWQRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(17,18)9-6-10(14)13(16)15-7-8-19-12-5-3-2-4-11(12)15/h2-5,10H,6-9,14H2,1H3.
What are the key properties of 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 298.36 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 61258539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).