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

C26H35N3O3S — CID 46265541

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20-8-6-10-25(22(20)3)27-15-17-28(18-16-27)26(30)23-11-13-29(14-12-23)33(31,32)19-24-9-5-4-7-21(24)2/h4-10,23H,11-19H2,1-3H3
InChIKeyYZHFENYUSOBCJI-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.50
Rot. Bonds5

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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (PubChem CID 46265541) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
PubChem CID46265541
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20-8-6-10-25(22(20)3)27-15-17-28(18-16-27)26(30)23-11-13-29(14-12-23)33(31,32)19-24-9-5-4-7-21(24)2/h4-10,23H,11-19H2,1-3H3
InChIKeyYZHFENYUSOBCJI-UHFFFAOYSA-N
XLogP3.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
N-(2,3-dimethylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 1081280
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1147635
[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 15988657
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 2998045
N-(4-(4-acetylpiperazin-1-yl)benzyl)-N-tert-butyl-1-phenylmethanesulfonamide
CID 86690653
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-ethyl-1-phenylmethanesulfonamide
CID 89659369
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propylmethanesulfonamide
CID 89659412
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propan-2-ylmethanesulfonamide
CID 89659415
1-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]piperidine-4-carboxamide
CID 89701093
1-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 89701127

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone (CID 46265541) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
The InChIKey is YZHFENYUSOBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-20-8-6-10-25(22(20)3)27-15-17-28(18-16-27)26(30)23-11-13-29(14-12-23)33(31,32)19-24-9-5-4-7-21(24)2/h4-10,23H,11-19H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone has a molecular weight of 469.65 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46265541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).