3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine

C13H19NO4S — CID 64644677

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9(14-3)10(2)19(15,16)11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyJGSHCYJTNMICOC-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.23
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine (PubChem CID 64644677) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
PubChem CID64644677
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9(14-3)10(2)19(15,16)11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-10,14H,6-7H2,1-3H3
InChIKeyJGSHCYJTNMICOC-UHFFFAOYSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine
CID 64647258
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26944194
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539040
3-(4-methoxyphenyl)sulfonyl-N-methylbutan-2-amine
CID 64644955
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine (CID 64644677) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine is CNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine?
The InChIKey is JGSHCYJTNMICOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(14-3)10(2)19(15,16)11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-10,14H,6-7H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine has a molecular weight of 285.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine is sourced from PubChem (CID 64644677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).