4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide

C17H20N2O6S2 — CID 56563992

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H20N2O6S2/c1-19(11-12-3-6-15-16(9-12)25-8-7-24-15)14-5-4-13(27(18,22)23)10-17(14)26(2,20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H2,18,22,23)
InChIKeyZDXXHRGLDMDDBW-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.15
Rot. Bonds5

About 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide

4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56563992) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56563992
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H20N2O6S2/c1-19(11-12-3-6-15-16(9-12)25-8-7-24-15)14-5-4-13(27(18,22)23)10-17(14)26(2,20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H2,18,22,23)
InChIKeyZDXXHRGLDMDDBW-UHFFFAOYSA-N
XLogP1.15
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-methylsulfonylbenzamide
CID 34763907
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 133385906
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-methylsulfonylbenzenesulfonamide
CID 56578391
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N-methylpropane-1,2-diamine
CID 117039970
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylethanesulfonamide
CID 107650846
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 18076854
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide (CID 56563992) is 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide is CN(Cc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ZDXXHRGLDMDDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-19(11-12-3-6-15-16(9-12)25-8-7-24-15)14-5-4-13(27(18,22)23)10-17(14)26(2,20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H2,18,22,23).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide?
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56563992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).