[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C24H31N3O3S — CID 27259305

IUPAC[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C24H31N3O3S/c1-19-7-6-10-23(20(19)2)25-15-17-26(18-16-25)24(28)21-11-13-27(14-12-21)31(29,30)22-8-4-3-5-9-22/h3-10,21H,11-18H2,1-2H3
InChIKeyZKDCUYQDXNHWRY-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.05
Rot. Bonds4

About [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 27259305) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID27259305
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C24H31N3O3S/c1-19-7-6-10-23(20(19)2)25-15-17-26(18-16-25)24(28)21-11-13-27(14-12-21)31(29,30)22-8-4-3-5-9-22/h3-10,21H,11-18H2,1-2H3
InChIKeyZKDCUYQDXNHWRY-UHFFFAOYSA-N
XLogP3.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 93472653
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106
[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 20911317
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 2903793
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
CID 2903787
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953676

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 27259305) is [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1C.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZKDCUYQDXNHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-7-6-10-23(20(19)2)25-15-17-26(18-16-25)24(28)21-11-13-27(14-12-21)31(29,30)22-8-4-3-5-9-22/h3-10,21H,11-18H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 441.60 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).