4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

C14H22N2O2S2 — CID 79613120

IUPAC4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O2S2/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10,15H2,1-2H3
InChIKeyHKCAWZNTEHMNCS-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.34
Rot. Bonds4

About 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (PubChem CID 79613120) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
PubChem CID79613120
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O2S2/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10,15H2,1-2H3
InChIKeyHKCAWZNTEHMNCS-UHFFFAOYSA-N
XLogP2.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
CID 79604451
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
CID 97031226
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
CID 107284258
4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
CID 81011290
3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
CID 79620394

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (CID 79613120) is 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is Cc1ccc(N)cc1SCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The InChIKey is HKCAWZNTEHMNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10,15H2,1-2H3.
What are the key properties of 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline has a molecular weight of 314.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79613120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).