4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile

C14H17Cl2N3O2S — CID 8689243

IUPAC4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O2S/c15-12-3-4-13(16)14(11-12)22(20,21)19-9-7-18(8-10-19)6-2-1-5-17/h3-4,11H,1-2,6-10H2
InChIKeyFSIGVXQBPIMHLV-UHFFFAOYSA-N
MW362.28 g/mol
LogP2.60
Rot. Bonds5

About 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile

4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile (PubChem CID 8689243) has the molecular formula C14H17Cl2N3O2S and a molecular weight of 362.28 g/mol. Its IUPAC name is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
PubChem CID8689243
Molecular FormulaC14H17Cl2N3O2S
Molecular Weight362.28 g/mol
Exact Mass361.04
IUPAC Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O2S/c15-12-3-4-13(16)14(11-12)22(20,21)19-9-7-18(8-10-19)6-2-1-5-17/h3-4,11H,1-2,6-10H2
InChIKeyFSIGVXQBPIMHLV-UHFFFAOYSA-N
XLogP2.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 27182964
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
5-[4-(3-cyanopropyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 78897205

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile (CID 8689243) is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile is N#CCCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile?
The InChIKey is FSIGVXQBPIMHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2S/c15-12-3-4-13(16)14(11-12)22(20,21)19-9-7-18(8-10-19)6-2-1-5-17/h3-4,11H,1-2,6-10H2.
What are the key properties of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile?
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile has a molecular weight of 362.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile is sourced from PubChem (CID 8689243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).