N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H16N2O4S — CID 61124454

IUPACN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O4S/c1-2-3-10(9-14)15-20(16,17)11-4-5-12-13(8-11)19-7-6-18-12/h4-5,8,10,15H,2-3,6-7H2,1H3
InChIKeyTVMAEXONWIRMFS-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.43
Rot. Bonds5

About N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 61124454) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID61124454
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O4S/c1-2-3-10(9-14)15-20(16,17)11-4-5-12-13(8-11)19-7-6-18-12/h4-5,8,10,15H,2-3,6-7H2,1H3
InChIKeyTVMAEXONWIRMFS-UHFFFAOYSA-N
XLogP1.43
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 61124454) is N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCC(C#N)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is TVMAEXONWIRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-3-10(9-14)15-20(16,17)11-4-5-12-13(8-11)19-7-6-18-12/h4-5,8,10,15H,2-3,6-7H2,1H3.
What are the key properties of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 296.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 61124454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).