1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

C21H24N2O6S2 — CID 46486971

IUPAC1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C21H24N2O6S2/c1-15-4-5-18(14-20(15)30(3,26)27)21(25)22-10-12-23(13-11-22)31(28,29)19-8-6-17(7-9-19)16(2)24/h4-9,14H,10-13H2,1-3H3
InChIKeyQVKBJYVQPNXZAA-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.75
Rot. Bonds5

About 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 46486971) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID46486971
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C21H24N2O6S2/c1-15-4-5-18(14-20(15)30(3,26)27)21(25)22-10-12-23(13-11-22)31(28,29)19-8-6-17(7-9-19)16(2)24/h4-9,14H,10-13H2,1-3H3
InChIKeyQVKBJYVQPNXZAA-UHFFFAOYSA-N
XLogP1.75
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26809221
1-[4-[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 34401527
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 25479541
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 97289180
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 18775394
(4-ethylpiperazin-1-yl)-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 99968718
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-pyrrol-1-ylphenyl)methanone
CID 24594160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 46486971) is 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is QVKBJYVQPNXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-15-4-5-18(14-20(15)30(3,26)27)21(25)22-10-12-23(13-11-22)31(28,29)19-8-6-17(7-9-19)16(2)24/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 46486971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).