3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide

C17H17NO5S — CID 57405504

IUPAC3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C
InChIInChI=1S/C17H17NO5S/c1-11-3-5-14(8-15(11)12(2)19)24(20,21)18-9-13-4-6-16-17(7-13)23-10-22-16/h3-8,18H,9-10H2,1-2H3
InChIKeyVEWLIQHUEYIOEU-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.40
Rot. Bonds5

About 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide

3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 57405504) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID57405504
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C
InChIInChI=1S/C17H17NO5S/c1-11-3-5-14(8-15(11)12(2)19)24(20,21)18-9-13-4-6-16-17(7-13)23-10-22-16/h3-8,18H,9-10H2,1-2H3
InChIKeyVEWLIQHUEYIOEU-UHFFFAOYSA-N
XLogP2.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide (CID 57405504) is 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide is CC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C.
What is the InChIKey of 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is VEWLIQHUEYIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-11-3-5-14(8-15(11)12(2)19)24(20,21)18-9-13-4-6-16-17(7-13)23-10-22-16/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide?
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 347.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 57405504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).