bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone

C23H30N4O5S2 — CID 174594643

IUPACbis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCNC(C(=O)C3CN(S(=O)(=O)c4ccc(C)cc4)CCN3)C2)cc1
InChIInChI=1S/C23H30N4O5S2/c1-17-3-7-19(8-4-17)33(29,30)26-13-11-24-21(15-26)23(28)22-16-27(14-12-25-22)34(31,32)20-9-5-18(2)6-10-20/h3-10,21-22,24-25H,11-16H2,1-2H3
InChIKeyADYBGPUGEAILKK-UHFFFAOYSA-N
MW506.65 g/mol
LogP0.50
Rot. Bonds6

About bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone

bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone (PubChem CID 174594643) has the molecular formula C23H30N4O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone.

Molecular Properties

Compound Namebis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
PubChem CID174594643
Molecular FormulaC23H30N4O5S2
Molecular Weight506.65 g/mol
Exact Mass506.17
IUPAC Namebis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCNC(C(=O)C3CN(S(=O)(=O)c4ccc(C)cc4)CCN3)C2)cc1
InChIInChI=1S/C23H30N4O5S2/c1-17-3-7-19(8-4-17)33(29,30)26-13-11-24-21(15-26)23(28)22-16-27(14-12-25-22)34(31,32)20-9-5-18(2)6-10-20/h3-10,21-22,24-25H,11-16H2,1-2H3
InChIKeyADYBGPUGEAILKK-UHFFFAOYSA-N
XLogP0.50
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
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ethyl (2R)-4-[4-(diethylsulfamoyl)phenyl]sulfonylpiperazine-2-carboxylate
CID 162365458
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 136588996
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
N-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 22273336
(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine
CID 125180183
[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 11352121
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 120572048
N,N-dimethyl-4-(3-methylpiperazin-1-yl)sulfonylbenzamide
CID 120710435
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone?
The IUPAC name of bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone (CID 174594643) is bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone.
What is the SMILES notation for bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone?
The canonical SMILES for bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCNC(C(=O)C3CN(S(=O)(=O)c4ccc(C)cc4)CCN3)C2)cc1.
What is the InChIKey of bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone?
The InChIKey is ADYBGPUGEAILKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S2/c1-17-3-7-19(8-4-17)33(29,30)26-13-11-24-21(15-26)23(28)22-16-27(14-12-25-22)34(31,32)20-9-5-18(2)6-10-20/h3-10,21-22,24-25H,11-16H2,1-2H3.
What are the key properties of bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone?
bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone has a molecular weight of 506.65 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone is sourced from PubChem (CID 174594643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).