1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine

C13H18N2O4S — CID 154859885

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H18N2O4S/c1-14(2)10-8-15(9-10)20(16,17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyNMKXLRDYPBPYLV-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.39
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine (PubChem CID 154859885) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
PubChem CID154859885
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H18N2O4S/c1-14(2)10-8-15(9-10)20(16,17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyNMKXLRDYPBPYLV-UHFFFAOYSA-N
XLogP0.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
CID 146094613
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
CID 48629728

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine (CID 154859885) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine is CN(C)C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine?
The InChIKey is NMKXLRDYPBPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14(2)10-8-15(9-10)20(16,17)11-3-4-12-13(7-11)19-6-5-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine has a molecular weight of 298.36 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 154859885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).