1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone

C22H25N3O3S — CID 60550687

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccccc43)CC2)cc1C
InChIInChI=1S/C22H25N3O3S/c1-17-7-8-20(15-18(17)2)29(27,28)25-13-11-23(12-14-25)22(26)16-24-10-9-19-5-3-4-6-21(19)24/h3-10,15H,11-14,16H2,1-2H3
InChIKeyOZZCCZTVENMPQK-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone (PubChem CID 60550687) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
PubChem CID60550687
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccccc43)CC2)cc1C
InChIInChI=1S/C22H25N3O3S/c1-17-7-8-20(15-18(17)2)29(27,28)25-13-11-23(12-14-25)22(26)16-24-10-9-19-5-3-4-6-21(19)24/h3-10,15H,11-14,16H2,1-2H3
InChIKeyOZZCCZTVENMPQK-UHFFFAOYSA-N
XLogP2.79
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330276
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethanone
CID 46614012
2-indol-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958441
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 46561200
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24579325
N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 2688194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone (CID 60550687) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccccc43)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone?
The InChIKey is OZZCCZTVENMPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17-7-8-20(15-18(17)2)29(27,28)25-13-11-23(12-14-25)22(26)16-24-10-9-19-5-3-4-6-21(19)24/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone has a molecular weight of 411.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone is sourced from PubChem (CID 60550687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).