N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine

C14H20N2O4S — CID 120875511

IUPACN-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H20N2O4S/c1-10-6-12-13(20-9-19-12)7-14(10)21(17,18)16-5-3-4-11(16)8-15-2/h6-7,11,15H,3-5,8-9H2,1-2H3
InChIKeyGFTFVLWESMYPHQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.10
Rot. Bonds4

About N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine

N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine (PubChem CID 120875511) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
PubChem CID120875511
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H20N2O4S/c1-10-6-12-13(20-9-19-12)7-14(10)21(17,18)16-5-3-4-11(16)8-15-2/h6-7,11,15H,3-5,8-9H2,1-2H3
InChIKeyGFTFVLWESMYPHQ-UHFFFAOYSA-N
XLogP1.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 120660352
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250454
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
1-[1-(2-ethylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712080
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine (CID 120875511) is N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine is CNCC1CCCN1S(=O)(=O)c1cc2c(cc1C)OCO2.
What is the InChIKey of N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine?
The InChIKey is GFTFVLWESMYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-6-12-13(20-9-19-12)7-14(10)21(17,18)16-5-3-4-11(16)8-15-2/h6-7,11,15H,3-5,8-9H2,1-2H3.
What are the key properties of N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine?
N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine has a molecular weight of 312.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 120875511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).