N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H17N3O4S — CID 47006481

IUPACN-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESN#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N3O4S/c18-6-2-8-20(13-14-3-1-7-19-12-14)25(21,22)15-4-5-16-17(11-15)24-10-9-23-16/h1,3-5,7,11-12H,2,8-10,13H2
InChIKeySEDXDQWLXLUOSL-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.96
Rot. Bonds6

About N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 47006481) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID47006481
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESN#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17N3O4S/c18-6-2-8-20(13-14-3-1-7-19-12-14)25(21,22)15-4-5-16-17(11-15)24-10-9-23-16/h1,3-5,7,11-12H,2,8-10,13H2
InChIKeySEDXDQWLXLUOSL-UHFFFAOYSA-N
XLogP1.96
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4825697
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966185
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457
8-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)naphthalene-1-sulfonamide
CID 3397020
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 120584242
4-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165698
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 47006481) is N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is SEDXDQWLXLUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c18-6-2-8-20(13-14-3-1-7-19-12-14)25(21,22)15-4-5-16-17(11-15)24-10-9-23-16/h1,3-5,7,11-12H,2,8-10,13H2.
What are the key properties of N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 359.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 47006481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).