N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide

C20H22N2O6S — CID 16580141

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
SMILESCC1CN(C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)CCO1
InChIInChI=1S/C20H22N2O6S/c1-14-12-22(7-8-26-14)20(23)16-3-2-4-17(10-16)29(24,25)21-11-15-5-6-18-19(9-15)28-13-27-18/h2-6,9-10,14,21H,7-8,11-13H2,1H3
InChIKeyWBSAWFVSHUEALK-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.75
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide (PubChem CID 16580141) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
PubChem CID16580141
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
SMILESCC1CN(C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)CCO1
InChIInChI=1S/C20H22N2O6S/c1-14-12-22(7-8-26-14)20(23)16-3-2-4-17(10-16)29(24,25)21-11-15-5-6-18-19(9-15)28-13-27-18/h2-6,9-10,14,21H,7-8,11-13H2,1H3
InChIKeyWBSAWFVSHUEALK-UHFFFAOYSA-N
XLogP1.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24537601
N,N-dimethyl-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 51293136
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
N-ethyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 46798331
(2-methylmorpholin-4-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110354731
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26065569
3-chloro-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3549443
N-(furan-2-ylmethyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109064445
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 30260374
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide (CID 16580141) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide is CC1CN(C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)CCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide?
The InChIKey is WBSAWFVSHUEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-12-22(7-8-26-14)20(23)16-3-2-4-17(10-16)29(24,25)21-11-15-5-6-18-19(9-15)28-13-27-18/h2-6,9-10,14,21H,7-8,11-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 16580141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).