[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone

C29H32Cl2N4O3S — CID 68727232

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CNCCN2c2ccc(S(=O)(=O)c3cccc(Cl)c3)cc2C)CC1
InChIInChI=1S/C29H32Cl2N4O3S/c1-20-6-7-23(31)18-27(20)33-12-14-34(15-13-33)29(36)28-19-32-10-11-35(28)26-9-8-25(16-21(26)2)39(37,38)24-5-3-4-22(30)17-24/h3-9,16-18,28,32H,10-15,19H2,1-2H3
InChIKeyKAARMVQYMFKTRA-UHFFFAOYSA-N
MW587.57 g/mol
LogP4.57
Rot. Bonds5

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone (PubChem CID 68727232) has the molecular formula C29H32Cl2N4O3S and a molecular weight of 587.57 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
PubChem CID68727232
Molecular FormulaC29H32Cl2N4O3S
Molecular Weight587.57 g/mol
Exact Mass586.16
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CNCCN2c2ccc(S(=O)(=O)c3cccc(Cl)c3)cc2C)CC1
InChIInChI=1S/C29H32Cl2N4O3S/c1-20-6-7-23(31)18-27(20)33-12-14-34(15-13-33)29(36)28-19-32-10-11-35(28)26-9-8-25(16-21(26)2)39(37,38)24-5-3-4-22(30)17-24/h3-9,16-18,28,32H,10-15,19H2,1-2H3
InChIKeyKAARMVQYMFKTRA-UHFFFAOYSA-N
XLogP4.57
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68727580
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730477
[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,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 174715922
[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18390497

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone (CID 68727232) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CNCCN2c2ccc(S(=O)(=O)c3cccc(Cl)c3)cc2C)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone?
The InChIKey is KAARMVQYMFKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3S/c1-20-6-7-23(31)18-27(20)33-12-14-34(15-13-33)29(36)28-19-32-10-11-35(28)26-9-8-25(16-21(26)2)39(37,38)24-5-3-4-22(30)17-24/h3-9,16-18,28,32H,10-15,19H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone has a molecular weight of 587.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone is sourced from PubChem (CID 68727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).