4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

C20H22Cl3N3O2S2 — CID 142764882

IUPAC4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCN(C)C1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)ccc2Cl)CC1.Cl
InChIInChI=1S/C20H21Cl2N3O2S2.ClH/c1-24(2)16-7-9-25(10-8-16)29(26,27)20-11-14(13-23)3-6-18(20)28-19-12-15(21)4-5-17(19)22;/h3-6,11-12,16H,7-10H2,1-2H3;1H
InChIKeyYSVZMCYPMNKAPM-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.15
Rot. Bonds5

About 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 142764882) has the molecular formula C20H22Cl3N3O2S2 and a molecular weight of 506.91 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID142764882
Molecular FormulaC20H22Cl3N3O2S2
Molecular Weight506.91 g/mol
Exact Mass505.02
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCN(C)C1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)ccc2Cl)CC1.Cl
InChIInChI=1S/C20H21Cl2N3O2S2.ClH/c1-24(2)16-7-9-25(10-8-16)29(26,27)20-11-14(13-23)3-6-18(20)28-19-12-15(21)4-5-17(19)22;/h3-6,11-12,16H,7-10H2,1-2H3;1H
InChIKeyYSVZMCYPMNKAPM-UHFFFAOYSA-N
XLogP5.15
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 56959404
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
CID 56959402
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 80697087
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
4-(2,5-dichlorophenyl)sulfanyl-3-(3-morpholin-2-ylprop-2-enylsulfonyl)benzonitrile
CID 175274657
1-(4-amino-2-chlorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43585650
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 142764882) is 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is CN(C)C1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)ccc2Cl)CC1.Cl.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is YSVZMCYPMNKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S2.ClH/c1-24(2)16-7-9-25(10-8-16)29(26,27)20-11-14(13-23)3-6-18(20)28-19-12-15(21)4-5-17(19)22;/h3-6,11-12,16H,7-10H2,1-2H3;1H.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 506.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 142764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).