N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C21H24N2O5S — CID 2138985

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-8-10-23(11-9-15)29(25,26)18-5-3-17(4-6-18)21(24)22-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyGXMUWFXTRXEMRW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.77
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 2138985) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID2138985
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-8-10-23(11-9-15)29(25,26)18-5-3-17(4-6-18)21(24)22-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyGXMUWFXTRXEMRW-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-2-fluorobenzamide
CID 4320874
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
4-Methoxy-3-(3-Methoxypropoxy)-N-{[(3s,4s)-4-{[(4-Methylphenyl)sulfonyl]amino}pyrrolidin-3-Yl]methyl}-N-(Propan-2-Yl)benzamide
CID 91664005
4-[(6,7-Dimethoxy-3,4-Dihydro-1h-Isoquinolin-2-Yl)carbonyl]benzenesulfonamide
CID 122189301
N-(1,3-benzodioxol-5-ylmethyl)-4-{[(phenylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3243047
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
4-(1,3-benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide
CID 6493503
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 2138985) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is GXMUWFXTRXEMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-8-10-23(11-9-15)29(25,26)18-5-3-17(4-6-18)21(24)22-13-16-2-7-19-20(12-16)28-14-27-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 416.50 g/mol, XLogP of 2.77, 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)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2138985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).