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N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide

C21H24N2O6S — CID 1264990

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O6S/c1-14-3-5-18(27-2)20(11-14)30(25,26)23-9-7-15(8-10-23)21(24)22-16-4-6-17-19(12-16)29-13-28-17/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,22,24)
InChIKeyTZLBTEYBQWCAFD-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.77
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1264990) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1264990
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O6S/c1-14-3-5-18(27-2)20(11-14)30(25,26)23-9-7-15(8-10-23)21(24)22-16-4-6-17-19(12-16)29-13-28-17/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,22,24)
InChIKeyTZLBTEYBQWCAFD-UHFFFAOYSA-N
XLogP2.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 1264990) is N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is TZLBTEYBQWCAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-3-5-18(27-2)20(11-14)30(25,26)23-9-7-15(8-10-23)21(24)22-16-4-6-17-19(12-16)29-13-28-17/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.77, 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-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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