2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine

C14H18BrNO4S — CID 102788611

IUPAC2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1CBr
InChIInChI=1S/C14H18BrNO4S/c1-10-4-5-16(12(10)9-15)21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyRCRJKBOUTNEHID-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.25
Rot. Bonds3

About 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine

2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine (PubChem CID 102788611) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
PubChem CID102788611
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1CBr
InChIInChI=1S/C14H18BrNO4S/c1-10-4-5-16(12(10)9-15)21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyRCRJKBOUTNEHID-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718928
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582195
2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 102788595
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
CID 122331860
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-yl]ethanamine
CID 119965358
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679680

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine (CID 102788611) is 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine is CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine?
The InChIKey is RCRJKBOUTNEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-10-4-5-16(12(10)9-15)21(17,18)11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine?
2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine has a molecular weight of 376.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine is sourced from PubChem (CID 102788611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).