2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile

C20H21ClN2OS — CID 134108745

IUPAC2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile
SMILESCC1CCN(C(C#N)c2ccc(S(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H21ClN2OS/c1-15-10-12-23(13-11-15)20(14-22)16-2-6-18(7-3-16)25(24)19-8-4-17(21)5-9-19/h2-9,15,20H,10-13H2,1H3
InChIKeyRPVXVCUTXUISGQ-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.80
Rot. Bonds4

About 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile

2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile (PubChem CID 134108745) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile
PubChem CID134108745
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile
SMILESCC1CCN(C(C#N)c2ccc(S(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H21ClN2OS/c1-15-10-12-23(13-11-15)20(14-22)16-2-6-18(7-3-16)25(24)19-8-4-17(21)5-9-19/h2-9,15,20H,10-13H2,1H3
InChIKeyRPVXVCUTXUISGQ-UHFFFAOYSA-N
XLogP4.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile 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

2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756934
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile
CID 591795
1-[(1R)-1-(4-chlorophenyl)propyl]-4-methylpiperidine
CID 92967683
1-[1-(4-chlorophenyl)propyl]-4-methylpiperidine;hydrochloride
CID 3056499
2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 82345105
1-[(1R)-1-(4-chlorophenyl)butyl]-4-methylpiperidine
CID 92967695
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756935
2-(4-chlorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350201
N-[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 112504355
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile (CID 134108745) is 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile is CC1CCN(C(C#N)c2ccc(S(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile?
The InChIKey is RPVXVCUTXUISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-15-10-12-23(13-11-15)20(14-22)16-2-6-18(7-3-16)25(24)19-8-4-17(21)5-9-19/h2-9,15,20H,10-13H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile?
2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile has a molecular weight of 372.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile is sourced from PubChem (CID 134108745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).