4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile

C13H16ClN3O3S — CID 43427820

IUPAC4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H16ClN3O3S/c14-12-2-1-11(10-15)13(9-12)21(19,20)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyJFDCSBGLFTVXCK-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.51
Rot. Bonds4

About 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile

4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 43427820) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID43427820
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H16ClN3O3S/c14-12-2-1-11(10-15)13(9-12)21(19,20)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyJFDCSBGLFTVXCK-UHFFFAOYSA-N
XLogP0.51
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34093530
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
4-chloro-2-[[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]benzonitrile
CID 97239633
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 43427820) is 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCO)CC1.
What is the InChIKey of 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JFDCSBGLFTVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c14-12-2-1-11(10-15)13(9-12)21(19,20)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2.
What are the key properties of 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 329.81 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 43427820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).