N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide

C17H17NO5S — CID 978300

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO5S/c19-17(11-24(20,21)10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)23-12-22-15/h1-8H,9-12H2,(H,18,19)
InChIKeyMLGPBFKZKLFUOL-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.65
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide (PubChem CID 978300) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide
PubChem CID978300
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO5S/c19-17(11-24(20,21)10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)23-12-22-15/h1-8H,9-12H2,(H,18,19)
InChIKeyMLGPBFKZKLFUOL-UHFFFAOYSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
2-(3,4-Dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 2998642
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
N-(1,3-benzodioxol-5-ylmethyl)-4-{[(phenylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3243047
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-piperidin-1-ylcarbamodithioate
CID 137642551
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-thiomorpholin-4-ylcarbamodithioate
CID 137662315
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 2597151
2-[2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2811605
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylbenzyl)sulfanyl]acetamide
CID 2812444

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide (CID 978300) is N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide is O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide?
The InChIKey is MLGPBFKZKLFUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-17(11-24(20,21)10-13-4-2-1-3-5-13)18-9-14-6-7-15-16(8-14)23-12-22-15/h1-8H,9-12H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide has a molecular weight of 347.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-benzylsulfonylacetamide is sourced from PubChem (CID 978300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).