[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C29H33ClN4O3S — CID 68727580

IUPAC[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CNCCN3c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C29H33ClN4O3S/c1-21-3-4-22(2)27(19-21)32-15-17-33(18-16-32)29(35)28-20-31-13-14-34(28)24-7-11-26(12-8-24)38(36,37)25-9-5-23(30)6-10-25/h3-12,19,28,31H,13-18,20H2,1-2H3
InChIKeyJNNVDLGOOISPMB-UHFFFAOYSA-N
MW553.13 g/mol
LogP3.92
Rot. Bonds5

About [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 68727580) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID68727580
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CNCCN3c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C29H33ClN4O3S/c1-21-3-4-22(2)27(19-21)32-15-17-33(18-16-32)29(35)28-20-31-13-14-34(28)24-7-11-26(12-8-24)38(36,37)25-9-5-23(30)6-10-25/h3-12,19,28,31H,13-18,20H2,1-2H3
InChIKeyJNNVDLGOOISPMB-UHFFFAOYSA-N
XLogP3.92
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
CID 68727232
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 174715922
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
3-(2-chlorophenyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-propan-2-ylsulfonylimidazolidin-2-one
CID 25027713

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 68727580) is [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CNCCN3c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)c1.
What is the InChIKey of [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is JNNVDLGOOISPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-21-3-4-22(2)27(19-21)32-15-17-33(18-16-32)29(35)28-20-31-13-14-34(28)24-7-11-26(12-8-24)38(36,37)25-9-5-23(30)6-10-25/h3-12,19,28,31H,13-18,20H2,1-2H3.
What are the key properties of [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 553.13 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68727580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).