4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C20H26ClN3O2S — CID 16812947

IUPAC4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26ClN3O2S/c1-16-3-5-17(6-4-16)20(24-13-11-23(2)12-14-24)15-22-27(25,26)19-9-7-18(21)8-10-19/h3-10,20,22H,11-15H2,1-2H3
InChIKeyWMOHGANLWOIVIS-UHFFFAOYSA-N
MW407.97 g/mol
LogP2.92
Rot. Bonds6

About 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 16812947) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID16812947
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26ClN3O2S/c1-16-3-5-17(6-4-16)20(24-13-11-23(2)12-14-24)15-22-27(25,26)19-9-7-18(21)8-10-19/h3-10,20,22H,11-15H2,1-2H3
InChIKeyWMOHGANLWOIVIS-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-((4-chlorophenyl)sulfonyl)piperazine
CID 985373
1-{1-[4-(4-Chloro-benzenesulfonyl)-phenyl]-ethyl}-4-cyclohexyl-piperazine
CID 44312450
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]-4-methylpentanamide
CID 71456882
N-[2-(azepan-1-yl)-2-phenylethyl]-3-chlorobenzenesulfonamide
CID 49862578
N-[2-(azepan-1-yl)-2-phenylethyl]-3,5-dichlorobenzenesulfonamide
CID 49862626
N-[2-(azepan-1-yl)-2-phenylethyl]-3-chloro-4-fluorobenzenesulfonamide
CID 49862628
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
1-(4-Chlorobenzenesulfonyl)-4-(2-phenylethyl)piperazine
CID 8159803
1-(4-Chlorophenyl)sulfonyl-2-phenylpiperidine
CID 46884324
N-[3-[benzyl(methyl)amino]propyl]-4-chlorobenzenesulfonamide
CID 52149645
(2R)-2-[N-(4-Chlorobenzenesulfonyl)-N-(4-dimethylaminomethylbenzyl)amino]-4-methyl-pentanoic acid amide
CID 59432814
4-chloro-N-[2-phenyl-2-(piperidin-1-yl)ethyl]benzene-1-sulfonamide
CID 3116171

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 16812947) is 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2ccc(Cl)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is WMOHGANLWOIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-16-3-5-17(6-4-16)20(24-13-11-23(2)12-14-24)15-22-27(25,26)19-9-7-18(21)8-10-19/h3-10,20,22H,11-15H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 407.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16812947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).