1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine

C13H18N2O4S — CID 110868407

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H18N2O4S/c1-14-10-3-2-6-15(8-10)20(16,17)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,14H,2-3,6,8-9H2,1H3
InChIKeyCJLNHHOZVFEVJD-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.79
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine

1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine (PubChem CID 110868407) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
PubChem CID110868407
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H18N2O4S/c1-14-10-3-2-6-15(8-10)20(16,17)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,14H,2-3,6,8-9H2,1H3
InChIKeyCJLNHHOZVFEVJD-UHFFFAOYSA-N
XLogP0.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714488
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714741
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714823
N-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714757
1-[4-(methoxymethyl)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715228

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine (CID 110868407) is 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine is CNC1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine?
The InChIKey is CJLNHHOZVFEVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14-10-3-2-6-15(8-10)20(16,17)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,14H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine?
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine has a molecular weight of 298.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine is sourced from PubChem (CID 110868407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).