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

C13H18N2O3S — CID 164912280

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(SC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3S/c1-9(13(16)14-2)15(19-3)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)
InChIKeyYYNAPKHKINWFLD-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.68
Rot. Bonds4

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

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide (PubChem CID 164912280) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide
PubChem CID164912280
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(SC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3S/c1-9(13(16)14-2)15(19-3)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)
InChIKeyYYNAPKHKINWFLD-UHFFFAOYSA-N
XLogP1.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 100616829
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100654348
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132689590
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132625375
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide (CID 164912280) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(SC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide?
The InChIKey is YYNAPKHKINWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(13(16)14-2)15(19-3)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,16).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide has a molecular weight of 282.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide is sourced from PubChem (CID 164912280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).