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

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Related Compounds

1-{1-[4-(4-Chloro-benzenesulfonyl)-phenyl]-ethyl}-4-cyclohexyl-piperazine
CID 44312450
1-[2-(4-Chlorophenyl)sulfonyl-1-phenylethyl]piperidine
CID 2818845
1-Benzyl-4-[2-(4-chlorophenyl)sulfonylethyl]piperazine
CID 2823155
3-(4-Benzylpiperazin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3467176
(3R,8aR)-3-[4-(4-chlorophenyl)sulfanylphenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 13938253
1-(8-Chloro-5-oxido-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 209473
1-(4-Chlorophenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1122530
(E)-3-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2822684
N-[(1R,2S)-2-(benzylamino)-3-(4-chlorophenyl)sulfanyl-1-cyanopropyl]-4-methylbenzenesulfinamide
CID 12142162
3-[4-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanenitrile
CID 215046
3-Chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
CID 3038766
1-[1-(5-Chloro-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
CID 3051709

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).