1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine

C21H26Cl2N2O2S — CID 22207993

IUPAC1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H26Cl2N2O2S/c1-16(2)13-17-3-7-20(8-4-17)28(26,27)25-11-9-24(10-12-25)15-18-5-6-19(22)14-21(18)23/h3-8,14,16H,9-13,15H2,1-2H3
InChIKeyJJVCFXKSNPAEAK-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.70
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine

1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine (PubChem CID 22207993) has the molecular formula C21H26Cl2N2O2S and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
PubChem CID22207993
Molecular FormulaC21H26Cl2N2O2S
Molecular Weight441.42 g/mol
Exact Mass440.11
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H26Cl2N2O2S/c1-16(2)13-17-3-7-20(8-4-17)28(26,27)25-11-9-24(10-12-25)15-18-5-6-19(22)14-21(18)23/h3-8,14,16H,9-13,15H2,1-2H3
InChIKeyJJVCFXKSNPAEAK-UHFFFAOYSA-N
XLogP4.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 22208300
4-[(2,4-dichlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781962
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104
1-(benzenesulfonyl)-4-[2-(2,4-dichlorophenyl)ethyl]piperazine
CID 113075244
1-(4-chlorophenyl)sulfonyl-4-[(3-chloro-4-pyridinyl)methyl]piperazine
CID 126766793
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine (CID 22207993) is 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine is CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine?
The InChIKey is JJVCFXKSNPAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2S/c1-16(2)13-17-3-7-20(8-4-17)28(26,27)25-11-9-24(10-12-25)15-18-5-6-19(22)14-21(18)23/h3-8,14,16H,9-13,15H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine?
1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine has a molecular weight of 441.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 22207993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).