1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine

C14H19NO5S — CID 107758181

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
SMILESCC1OCCC1S(=O)(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5S/c1-9-14(4-5-18-9)21(16,17)7-11(15)10-2-3-12-13(6-10)20-8-19-12/h2-3,6,9,11,14H,4-5,7-8,15H2,1H3
InChIKeyOYPXBDULASYBPN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.01
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine

1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine (PubChem CID 107758181) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
PubChem CID107758181
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
SMILESCC1OCCC1S(=O)(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5S/c1-9-14(4-5-18-9)21(16,17)7-11(15)10-2-3-12-13(6-10)20-8-19-12/h2-3,6,9,11,14H,4-5,7-8,15H2,1H3
InChIKeyOYPXBDULASYBPN-UHFFFAOYSA-N
XLogP1.01
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758080
1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64675655
1-(4-methoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758027
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyloxolan-3-amine
CID 115335705
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
CID 107759719
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine (CID 107758181) is 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine is CC1OCCC1S(=O)(=O)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine?
The InChIKey is OYPXBDULASYBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-14(4-5-18-9)21(16,17)7-11(15)10-2-3-12-13(6-10)20-8-19-12/h2-3,6,9,11,14H,4-5,7-8,15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine?
1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine has a molecular weight of 313.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine is sourced from PubChem (CID 107758181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).