[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

C28H33ClN6O3S — CID 25186175

IUPAC[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3Cc3ccccc3)CC2)n1
InChIInChI=1S/C28H33ClN6O3S/c1-21-18-30-22(2)27(31-21)32-11-13-33(14-12-32)28(36)26-20-35(39(37,38)25-10-6-9-24(29)17-25)16-15-34(26)19-23-7-4-3-5-8-23/h3-10,17-18,26H,11-16,19-20H2,1-2H3
InChIKeyQJDLSOVKKSQYAP-UHFFFAOYSA-N
MW569.13 g/mol
LogP2.97
Rot. Bonds6

About [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 25186175) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
PubChem CID25186175
Molecular FormulaC28H33ClN6O3S
Molecular Weight569.13 g/mol
Exact Mass568.20
IUPAC Name[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3Cc3ccccc3)CC2)n1
InChIInChI=1S/C28H33ClN6O3S/c1-21-18-30-22(2)27(31-21)32-11-13-33(14-12-32)28(36)26-20-35(39(37,38)25-10-6-9-24(29)17-25)16-15-34(26)19-23-7-4-3-5-8-23/h3-10,17-18,26H,11-16,19-20H2,1-2H3
InChIKeyQJDLSOVKKSQYAP-UHFFFAOYSA-N
XLogP2.97
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 91771469
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[1-(benzenesulfonyl)-3-cyclohexylimidazolidin-4-yl]-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 141215489
2-(3-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 133324787
(1-benzylpiperidin-2-yl)-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 70781321
4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
CID 68730046
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 95549895
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (CID 25186175) is [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is Cc1cnc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3Cc3ccccc3)CC2)n1.
What is the InChIKey of [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The InChIKey is QJDLSOVKKSQYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O3S/c1-21-18-30-22(2)27(31-21)32-11-13-33(14-12-32)28(36)26-20-35(39(37,38)25-10-6-9-24(29)17-25)16-15-34(26)19-23-7-4-3-5-8-23/h3-10,17-18,26H,11-16,19-20H2,1-2H3.
What are the key properties of [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 569.13 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25186175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).