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

C19H20ClN3O3S — CID 34041069

IUPAC4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-17-7-6-16(15-21)19(14-17)27(24,25)23-10-8-22(9-11-23)12-13-26-18-4-2-1-3-5-18/h1-7,14H,8-13H2
InChIKeyBXLPHVJWQMHJHM-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.60
Rot. Bonds6

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

4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 34041069) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID34041069
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-17-7-6-16(15-21)19(14-17)27(24,25)23-10-8-22(9-11-23)12-13-26-18-4-2-1-3-5-18/h1-7,14H,8-13H2
InChIKeyBXLPHVJWQMHJHM-UHFFFAOYSA-N
XLogP2.60
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34093530
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 45029631
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-phenoxyethyl)piperazine
CID 39746922
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 34041069) is 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BXLPHVJWQMHJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-17-7-6-16(15-21)19(14-17)27(24,25)23-10-8-22(9-11-23)12-13-26-18-4-2-1-3-5-18/h1-7,14H,8-13H2.
What are the key properties of 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 405.91 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 34041069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).