N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

C20H22N2O5S — CID 4007220

IUPACN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O5S/c1-14-5-7-16(28(24,25)22-9-3-2-4-10-22)12-17(14)21-20(23)15-6-8-18-19(11-15)27-13-26-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
InChIKeyPBTGQEUOORXXLP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.15
Rot. Bonds4

About N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4007220) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID4007220
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O5S/c1-14-5-7-16(28(24,25)22-9-3-2-4-10-22)12-17(14)21-20(23)15-6-8-18-19(11-15)27-13-26-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23)
InChIKeyPBTGQEUOORXXLP-UHFFFAOYSA-N
XLogP3.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (CID 4007220) is N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PBTGQEUOORXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-5-7-16(28(24,25)22-9-3-2-4-10-22)12-17(14)21-20(23)15-6-8-18-19(11-15)27-13-26-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,23).
What are the key properties of N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4007220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).