2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C17H26N2O3S — CID 95629240

IUPAC2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1c(CS(C)(=O)=O)cccc1NCC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C17H26N2O3S/c1-13-7-4-5-10-19(13)17(20)11-18-16-9-6-8-15(14(16)2)12-23(3,21)22/h6,8-9,13,18H,4-5,7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyJBVKOLBFUZQTEA-ZDUSSCGKSA-N
MW338.47 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 95629240) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID95629240
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1c(CS(C)(=O)=O)cccc1NCC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C17H26N2O3S/c1-13-7-4-5-10-19(13)17(20)11-18-16-9-6-8-15(14(16)2)12-23(3,21)22/h6,8-9,13,18H,4-5,7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyJBVKOLBFUZQTEA-ZDUSSCGKSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone 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 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 95629240) is 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1c(CS(C)(=O)=O)cccc1NCC(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is JBVKOLBFUZQTEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-7-4-5-10-19(13)17(20)11-18-16-9-6-8-15(14(16)2)12-23(3,21)22/h6,8-9,13,18H,4-5,7,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 338.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(methylsulfonylmethyl)anilino]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95629240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).