2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride

C15H17Cl2N5O2S — CID 120895229

IUPAC2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H16ClN5O2S.ClH/c1-20-6-5-19-15(20)14-10-18-4-7-21(14)24(22,23)12-2-3-13(16)11(8-12)9-17;/h2-3,5-6,8,14,18H,4,7,10H2,1H3;1H
InChIKeyLQPXALCQOLYHPR-UHFFFAOYSA-N
MW402.31 g/mol
LogP1.70
Rot. Bonds3

About 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride

2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 120895229) has the molecular formula C15H17Cl2N5O2S and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID120895229
Molecular FormulaC15H17Cl2N5O2S
Molecular Weight402.31 g/mol
Exact Mass401.05
IUPAC Name2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H16ClN5O2S.ClH/c1-20-6-5-19-15(20)14-10-18-4-7-21(14)24(22,23)12-2-3-13(16)11(8-12)9-17;/h2-3,5-6,8,14,18H,4,7,10H2,1H3;1H
InChIKeyLQPXALCQOLYHPR-UHFFFAOYSA-N
XLogP1.70
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 120894798
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
1-(4-ethoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894665
1-(3-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895215
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 120895229) is 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride is Cl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is LQPXALCQOLYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S.ClH/c1-20-6-5-19-15(20)14-10-18-4-7-21(14)24(22,23)12-2-3-13(16)11(8-12)9-17;/h2-3,5-6,8,14,18H,4,7,10H2,1H3;1H.
What are the key properties of 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride?
2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 402.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 120895229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).