3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H19NO5S — CID 2975709

IUPAC3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c20-18(8-11-25(21,22)13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,19,20)
InChIKeyNVYNPULBQSFGOC-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.40
Rot. Bonds6

About 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2975709) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2975709
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c20-18(8-11-25(21,22)13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,19,20)
InChIKeyNVYNPULBQSFGOC-UHFFFAOYSA-N
XLogP2.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
2-(benzylthio)-N-(3-methoxyphenyl)propanamide
CID 2890397
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropanamide
CID 873732
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 886896
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-p-tolylacrylamide
CID 887195
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-ethylphenyl)acrylamide
CID 9191541
3-(4-butylphenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 11336651
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-iodophenyl)prop-2-enamide
CID 44435896
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2975709) is 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is NVYNPULBQSFGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-18(8-11-25(21,22)13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,19,20).
What are the key properties of 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 361.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2975709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).