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

C29H33ClN4O3S — CID 25185336

IUPAC[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4ccc(Cl)cc4)CCN3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33ClN4O3S/c1-22-8-9-23(2)27(20-22)31-14-16-32(17-15-31)29(35)28-21-33(18-19-34(28)25-6-4-3-5-7-25)38(36,37)26-12-10-24(30)11-13-26/h3-13,20,28H,14-19,21H2,1-2H3
InChIKeyAPNQNRCIZXRXOA-UHFFFAOYSA-N
MW553.13 g/mol
LogP4.19
Rot. Bonds5

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

[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 25185336) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID25185336
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4ccc(Cl)cc4)CCN3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33ClN4O3S/c1-22-8-9-23(2)27(20-22)31-14-16-32(17-15-31)29(35)28-21-33(18-19-34(28)25-6-4-3-5-7-25)38(36,37)26-12-10-24(30)11-13-26/h3-13,20,28H,14-19,21H2,1-2H3
InChIKeyAPNQNRCIZXRXOA-UHFFFAOYSA-N
XLogP4.19
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68727580
[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
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
CID 25185626
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-(benzenesulfonyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-propan-2-ylimidazolidin-2-one
CID 25028147
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 25185336) is [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4ccc(Cl)cc4)CCN3c3ccccc3)CC2)c1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is APNQNRCIZXRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-22-8-9-23(2)27(20-22)31-14-16-32(17-15-31)29(35)28-21-33(18-19-34(28)25-6-4-3-5-7-25)38(36,37)26-12-10-24(30)11-13-26/h3-13,20,28H,14-19,21H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 553.13 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25185336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).