4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

C18H18Cl3N3O2S2 — CID 56959404

IUPAC4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C18H17Cl2N3O2S2.ClH/c1-22-4-6-23(7-5-22)27(24,25)18-8-13(12-21)2-3-17(18)26-16-10-14(19)9-15(20)11-16;/h2-3,8-11H,4-7H2,1H3;1H
InChIKeyHFKHLWDAYLPLQX-UHFFFAOYSA-N
MW478.85 g/mol
LogP4.37
Rot. Bonds4

About 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (PubChem CID 56959404) has the molecular formula C18H18Cl3N3O2S2 and a molecular weight of 478.85 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
PubChem CID56959404
Molecular FormulaC18H18Cl3N3O2S2
Molecular Weight478.85 g/mol
Exact Mass476.99
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C18H17Cl2N3O2S2.ClH/c1-22-4-6-23(7-5-22)27(24,25)18-8-13(12-21)2-3-17(18)26-16-10-14(19)9-15(20)11-16;/h2-3,8-11H,4-7H2,1H3;1H
InChIKeyHFKHLWDAYLPLQX-UHFFFAOYSA-N
XLogP4.37
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (CID 56959404) is 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is CN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1.Cl.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The InChIKey is HFKHLWDAYLPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2.ClH/c1-22-4-6-23(7-5-22)27(24,25)18-8-13(12-21)2-3-17(18)26-16-10-14(19)9-15(20)11-16;/h2-3,8-11H,4-7H2,1H3;1H.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride has a molecular weight of 478.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 56959404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).