(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide

C16H22N2O5S — CID 94210182

IUPAC(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)cc2O1
InChIInChI=1S/C16H22N2O5S/c1-16(2)22-13-8-7-11(10-14(13)23-16)17-15(19)12-6-4-5-9-18(12)24(3,20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyNHKQFABTMLZHSX-LBPRGKRZSA-N
MW354.43 g/mol
LogP1.95
Rot. Bonds3

About (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide

(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide (PubChem CID 94210182) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
PubChem CID94210182
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)cc2O1
InChIInChI=1S/C16H22N2O5S/c1-16(2)22-13-8-7-11(10-14(13)23-16)17-15(19)12-6-4-5-9-18(12)24(3,20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyNHKQFABTMLZHSX-LBPRGKRZSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide (CID 94210182) is (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide is CC1(C)Oc2ccc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)cc2O1.
What is the InChIKey of (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide?
The InChIKey is NHKQFABTMLZHSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2)22-13-8-7-11(10-14(13)23-16)17-15(19)12-6-4-5-9-18(12)24(3,20)21/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide?
(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 94210182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).