1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine

C21H27ClN2O2S — CID 3226741

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
SMILESCc1ccc(C(C)N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3
InChIKeyWDURBHVIXZMZRK-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.33
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine

1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine (PubChem CID 3226741) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
PubChem CID3226741
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
SMILESCc1ccc(C(C)N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3
InChIKeyWDURBHVIXZMZRK-UHFFFAOYSA-N
XLogP4.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406428
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43584968
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97070852
(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 2050903

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine (CID 3226741) is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine is Cc1ccc(C(C)N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine?
The InChIKey is WDURBHVIXZMZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine?
1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine has a molecular weight of 406.98 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine is sourced from PubChem (CID 3226741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).