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

C21H24N2O5S — CID 24537601

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H24N2O5S/c1-15-5-2-3-10-23(15)21(24)17-6-4-7-18(12-17)29(25,26)22-13-16-8-9-19-20(11-16)28-14-27-19/h4,6-9,11-12,15,22H,2-3,5,10,13-14H2,1H3
InChIKeyRSMOQYJGDUWJIJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.91
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 24537601) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID24537601
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H24N2O5S/c1-15-5-2-3-10-23(15)21(24)17-6-4-7-18(12-17)29(25,26)22-13-16-8-9-19-20(11-16)28-14-27-19/h4,6-9,11-12,15,22H,2-3,5,10,13-14H2,1H3
InChIKeyRSMOQYJGDUWJIJ-UHFFFAOYSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 16580141
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
3-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 109064909
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26065569
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide (CID 24537601) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide is CC1CCCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is RSMOQYJGDUWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-5-2-3-10-23(15)21(24)17-6-4-7-18(12-17)29(25,26)22-13-16-8-9-19-20(11-16)28-14-27-19/h4,6-9,11-12,15,22H,2-3,5,10,13-14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.91, 5 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)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 24537601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).