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

C18H18BrCl2N3O2S2 — CID 56959402

IUPAC4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
SMILESBr.CN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H17Cl2N3O2S2.BrH/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
InChIKeyJJYULLJFRUVMEW-UHFFFAOYSA-N
MW523.31 g/mol
LogP4.53
Rot. Bonds4

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

4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide (PubChem CID 56959402) has the molecular formula C18H18BrCl2N3O2S2 and a molecular weight of 523.31 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
PubChem CID56959402
Molecular FormulaC18H18BrCl2N3O2S2
Molecular Weight523.31 g/mol
Exact Mass520.94
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
SMILESBr.CN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H17Cl2N3O2S2.BrH/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
InChIKeyJJYULLJFRUVMEW-UHFFFAOYSA-N
XLogP4.53
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 54.53
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-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 142764882
4-(3,5-dimethylphenyl)sulfanyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 66770346
2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016262
4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
CID 142219128
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
CID 142219070
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile
CID 160942594
4-(2,5-dimethylphenyl)sulfanyl-3-(4-pent-1-en-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 163623713
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide (CID 56959402) is 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide is Br.CN1CCN(S(=O)(=O)c2cc(C#N)ccc2Sc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide?
The InChIKey is JJYULLJFRUVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2.BrH/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;hydrobromide?
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide has a molecular weight of 523.31 g/mol, XLogP of 4.53, 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;hydrobromide is sourced from PubChem (CID 56959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).