N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C21H24N2O5S — CID 1248971

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-5-7-17(12-20(15)29(25,26)23-9-3-2-4-10-23)21(24)22-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,22,24)
InChIKeyCSMNCCQFSPSUPU-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.83
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 1248971) 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-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID1248971
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-5-7-17(12-20(15)29(25,26)23-9-3-2-4-10-23)21(24)22-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,22,24)
InChIKeyCSMNCCQFSPSUPU-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
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
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
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2107696
(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10151472
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
CID 876425
2-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-2-oxo-ethyl]-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
CID 649506

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 1248971) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CSMNCCQFSPSUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-5-7-17(12-20(15)29(25,26)23-9-3-2-4-10-23)21(24)22-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 416.50 g/mol, XLogP of 2.83, 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-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 1248971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).