6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C17H27BrN2O4S — CID 75511409

IUPAC6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCCC(CC)C(CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)N(C)C
InChIInChI=1S/C17H27BrN2O4S/c1-5-12(6-2)14(20(3)4)11-19-25(21,22)17-10-16-15(9-13(17)18)23-7-8-24-16/h9-10,12,14,19H,5-8,11H2,1-4H3
InChIKeySAJHBPXTPYUFMX-UHFFFAOYSA-N
MW435.38 g/mol
LogP2.87
Rot. Bonds8

About 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 75511409) has the molecular formula C17H27BrN2O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID75511409
Molecular FormulaC17H27BrN2O4S
Molecular Weight435.38 g/mol
Exact Mass434.09
IUPAC Name6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCCC(CC)C(CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)N(C)C
InChIInChI=1S/C17H27BrN2O4S/c1-5-12(6-2)14(20(3)4)11-19-25(21,22)17-10-16-15(9-13(17)18)23-7-8-24-16/h9-10,12,14,19H,5-8,11H2,1-4H3
InChIKeySAJHBPXTPYUFMX-UHFFFAOYSA-N
XLogP2.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 75511409) is 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is CCC(CC)C(CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)N(C)C.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is SAJHBPXTPYUFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O4S/c1-5-12(6-2)14(20(3)4)11-19-25(21,22)17-10-16-15(9-13(17)18)23-7-8-24-16/h9-10,12,14,19H,5-8,11H2,1-4H3.
What are the key properties of 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 435.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 75511409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).