(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide

C13H18N2O5S — CID 42561229

IUPAC(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15(21(3,17)18)10-4-5-11-12(8-10)20-7-6-19-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)/t9-/m1/s1
InChIKeyLLXRUKQZCKKWOX-SECBINFHSA-N
MW314.36 g/mol
LogP0.36
Rot. Bonds4

About (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide (PubChem CID 42561229) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
PubChem CID42561229
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15(21(3,17)18)10-4-5-11-12(8-10)20-7-6-19-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)/t9-/m1/s1
InChIKeyLLXRUKQZCKKWOX-SECBINFHSA-N
XLogP0.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-pyridin-3-ylpropanamide
CID 42561651
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
CID 125065570
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide
CID 164912280
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 94862607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide (CID 42561229) is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The InChIKey is LLXRUKQZCKKWOX-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15(21(3,17)18)10-4-5-11-12(8-10)20-7-6-19-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide has a molecular weight of 314.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide is sourced from PubChem (CID 42561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).