(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide

C14H20BrNO3S — CID 129130084

IUPAC(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c2c1OCCO2
InChIInChI=1S/C14H20BrNO3S/c1-9(16-20(17)14(2,3)4)10-5-6-11(15)13-12(10)18-7-8-19-13/h5-6,9,16H,7-8H2,1-4H3/t9-,20-/m1/s1
InChIKeyACJYZKGSWDQKAU-GSDQLPOLSA-N
MW362.29 g/mol
LogP3.33
Rot. Bonds3

About (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 129130084) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID129130084
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c2c1OCCO2
InChIInChI=1S/C14H20BrNO3S/c1-9(16-20(17)14(2,3)4)10-5-6-11(15)13-12(10)18-7-8-19-13/h5-6,9,16H,7-8H2,1-4H3/t9-,20-/m1/s1
InChIKeyACJYZKGSWDQKAU-GSDQLPOLSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 129130084) is (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Br)c2c1OCCO2.
What is the InChIKey of (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ACJYZKGSWDQKAU-GSDQLPOLSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-9(16-20(17)14(2,3)4)10-5-6-11(15)13-12(10)18-7-8-19-13/h5-6,9,16H,7-8H2,1-4H3/t9-,20-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 362.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129130084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).