4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide

C20H25ClN4O5S — CID 38518687

IUPAC4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H25ClN4O5S/c1-22(2)31(28,29)18-6-4-17(5-7-18)30-14-13-23-9-11-24(12-10-23)19-8-3-16(21)15-20(19)25(26)27/h3-8,15H,9-14H2,1-2H3
InChIKeyFTWRSJZTLRCTFI-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.70
Rot. Bonds8

About 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 38518687) has the molecular formula C20H25ClN4O5S and a molecular weight of 468.96 g/mol. Its IUPAC name is 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID38518687
Molecular FormulaC20H25ClN4O5S
Molecular Weight468.96 g/mol
Exact Mass468.12
IUPAC Name4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H25ClN4O5S/c1-22(2)31(28,29)18-6-4-17(5-7-18)30-14-13-23-9-11-24(12-10-23)19-8-3-16(21)15-20(19)25(26)27/h3-8,15H,9-14H2,1-2H3
InChIKeyFTWRSJZTLRCTFI-UHFFFAOYSA-N
XLogP2.70
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
CID 36952602
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
4-[2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 55565091
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906798
4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 24629101

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide (CID 38518687) is 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FTWRSJZTLRCTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O5S/c1-22(2)31(28,29)18-6-4-17(5-7-18)30-14-13-23-9-11-24(12-10-23)19-8-3-16(21)15-20(19)25(26)27/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 468.96 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 38518687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).