[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine

C13H18N2O4S — CID 119988844

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O4S/c14-9-10-3-2-6-15(10)20(16,17)12-5-1-4-11-13(12)19-8-7-18-11/h1,4-5,10H,2-3,6-9,14H2
InChIKeySBBNKZXNNWMZGQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.57
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine

[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine (PubChem CID 119988844) 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-5-ylsulfonyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine
PubChem CID119988844
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O4S/c14-9-10-3-2-6-15(10)20(16,17)12-5-1-4-11-13(12)19-8-7-18-11/h1,4-5,10H,2-3,6-9,14H2
InChIKeySBBNKZXNNWMZGQ-UHFFFAOYSA-N
XLogP0.57
TPSA81.86 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 ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
CID 136549120
[1-(2-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988617
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
[1-(furan-2-ylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875357
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988934
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
CID 128589855
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 119988615
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
[1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988783
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 119961717

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine (CID 119988844) is [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine is NCC1CCCN1S(=O)(=O)c1cccc2c1OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine?
The InChIKey is SBBNKZXNNWMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-9-10-3-2-6-15(10)20(16,17)12-5-1-4-11-13(12)19-8-7-18-11/h1,4-5,10H,2-3,6-9,14H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine?
[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)pyrrolidin-2-yl]methanamine has a molecular weight of 298.36 g/mol, XLogP of 0.57, 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-5-ylsulfonyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 119988844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).