1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

C16H17NO4S — CID 11652654

IUPAC1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C16H17NO4S/c1-17-10-12-11-20-15-8-7-14(9-16(15)21-12)22(18,19)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3/t12-/m1/s1
InChIKeyMJRXEIRDFQZNOR-GFCCVEGCSA-N
MW319.38 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine

1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (PubChem CID 11652654) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
PubChem CID11652654
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C16H17NO4S/c1-17-10-12-11-20-15-8-7-14(9-16(15)21-12)22(18,19)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3/t12-/m1/s1
InChIKeyMJRXEIRDFQZNOR-GFCCVEGCSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(phenylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2897360
N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 645702
N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2890764
2-(2,6-dimethoxyphenoxy)-N-[[(2R,4R)-4-oxo-2,3-dihydro-1,4lambda4-benzoxathiin-2-yl]methyl]ethanamine
CID 14183452
2-(2,6-dimethoxyphenoxy)-N-[[(2R)-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methyl]ethanamine
CID 44313786
2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4lambda4-benzoxathiin-2-yl]methyl]ethanamine
CID 71450986
3,4-dimethoxy-N-[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 134148037
DPP IV/hCA II-IN-1
CID 165413025
4-[2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)ethoxy]benzenesulfonamide;hydrochloride
CID 168270594
4-[3-Amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)propoxy]-3-methoxybenzenesulfonamide
CID 168287430
3,4-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 1811207
3-(benzenesulfonyl)-N-[2-(2-methoxyphenoxy)ethyl]propanamide
CID 2525191

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine (CID 11652654) is 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is CNC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
The InChIKey is MJRXEIRDFQZNOR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-17-10-12-11-20-15-8-7-14(9-16(15)21-12)22(18,19)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine?
1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine has a molecular weight of 319.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 11652654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).