[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C27H37ClN4O3S — CID 25185064

IUPAC[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3CC(C)C)CC2)c1
InChIInChI=1S/C27H37ClN4O3S/c1-20(2)18-31-14-15-32(36(34,35)24-7-5-6-23(28)17-24)19-26(31)27(33)30-12-10-29(11-13-30)25-16-21(3)8-9-22(25)4/h5-9,16-17,20,26H,10-15,18-19H2,1-4H3
InChIKeyKWZIDMHSCUPEKD-UHFFFAOYSA-N
MW533.14 g/mol
LogP3.64
Rot. Bonds6

About [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 25185064) has the molecular formula C27H37ClN4O3S and a molecular weight of 533.14 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID25185064
Molecular FormulaC27H37ClN4O3S
Molecular Weight533.14 g/mol
Exact Mass532.23
IUPAC Name[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3CC(C)C)CC2)c1
InChIInChI=1S/C27H37ClN4O3S/c1-20(2)18-31-14-15-32(36(34,35)24-7-5-6-23(28)17-24)19-26(31)27(33)30-12-10-29(11-13-30)25-16-21(3)8-9-22(25)4/h5-9,16-17,20,26H,10-15,18-19H2,1-4H3
InChIKeyKWZIDMHSCUPEKD-UHFFFAOYSA-N
XLogP3.64
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186175
[1-(benzenesulfonyl)-3-cyclohexylimidazolidin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68719992
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
CID 25185626
[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
CID 68730046
1-(benzenesulfonyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-propan-2-ylimidazolidin-2-one
CID 25028147
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 25185064) is [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3CC(C)C)CC2)c1.
What is the InChIKey of [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is KWZIDMHSCUPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O3S/c1-20(2)18-31-14-15-32(36(34,35)24-7-5-6-23(28)17-24)19-26(31)27(33)30-12-10-29(11-13-30)25-16-21(3)8-9-22(25)4/h5-9,16-17,20,26H,10-15,18-19H2,1-4H3.
What are the key properties of [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 533.14 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25185064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).