[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride

C14H21ClN2O4S — CID 120582195

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-6-11(8-15)9-16(10)21(17,18)12-2-3-13-14(7-12)20-5-4-19-13;/h2-3,7,10-11H,4-6,8-9,15H2,1H3;1H
InChIKeyJTDXBRWZYCMIOH-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.24
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120582195) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120582195
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-6-11(8-15)9-16(10)21(17,18)12-2-3-13-14(7-12)20-5-4-19-13;/h2-3,7,10-11H,4-6,8-9,15H2,1H3;1H
InChIKeyJTDXBRWZYCMIOH-UHFFFAOYSA-N
XLogP1.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718928
[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582165
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
CID 102788611

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120582195) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is JTDXBRWZYCMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-10-6-11(8-15)9-16(10)21(17,18)12-2-3-13-14(7-12)20-5-4-19-13;/h2-3,7,10-11H,4-6,8-9,15H2,1H3;1H.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 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)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120582195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).