4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride

C17H17Cl4N3O3S — CID 142764853

IUPAC4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C17H15Cl2N3O3S.2ClH/c18-13-2-3-14(19)16(10-13)25-15-4-1-12(11-20)9-17(15)26(23,24)22-7-5-21-6-8-22;;/h1-4,9-10,21H,5-8H2;2*1H
InChIKeyOETTYBKBCOXHMS-UHFFFAOYSA-N
MW485.22 g/mol
LogP4.09
Rot. Bonds4

About 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride

4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride (PubChem CID 142764853) has the molecular formula C17H17Cl4N3O3S and a molecular weight of 485.22 g/mol. Its IUPAC name is 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
PubChem CID142764853
Molecular FormulaC17H17Cl4N3O3S
Molecular Weight485.22 g/mol
Exact Mass482.97
IUPAC Name4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C17H15Cl2N3O3S.2ClH/c18-13-2-3-14(19)16(10-13)25-15-4-1-12(11-20)9-17(15)26(23,24)22-7-5-21-6-8-22;;/h1-4,9-10,21H,5-8H2;2*1H
InChIKeyOETTYBKBCOXHMS-UHFFFAOYSA-N
XLogP4.09
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 59548939
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one
CID 89020249
4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
CID 142219128
4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 142764862
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane
CID 120707063
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
CID 68808251

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride?
The IUPAC name of 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride (CID 142764853) is 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride.
What is the SMILES notation for 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride?
The canonical SMILES for 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride?
The InChIKey is OETTYBKBCOXHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S.2ClH/c18-13-2-3-14(19)16(10-13)25-15-4-1-12(11-20)9-17(15)26(23,24)22-7-5-21-6-8-22;;/h1-4,9-10,21H,5-8H2;2*1H.
What are the key properties of 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride?
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride has a molecular weight of 485.22 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride is sourced from PubChem (CID 142764853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).