N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H16N2O4S — CID 63224866

IUPACN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O4S/c1-10(5-6-14)15(2)20(16,17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10H,5,7-8H2,1-2H3
InChIKeyLVSHDVWOPLMMLU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.38
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 63224866) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID63224866
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O4S/c1-10(5-6-14)15(2)20(16,17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10H,5,7-8H2,1-2H3
InChIKeyLVSHDVWOPLMMLU-UHFFFAOYSA-N
XLogP1.38
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 55174736
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
6-cyano-N-(1-cyanopropan-2-yl)-N-methylpyridine-3-sulfonamide
CID 115611960
N-(2-aminoethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 28707999
N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 59093387
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 63224866) is N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(CC#N)N(C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LVSHDVWOPLMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10(5-6-14)15(2)20(16,17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10H,5,7-8H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 296.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 63224866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).