[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

C20H24N2O3S — CID 8641686

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H24N2O3S/c1-16-5-3-4-6-18(16)15-21-11-13-22(14-12-21)20(23)17-7-9-19(10-8-17)26(2,24)25/h3-10H,11-15H2,1-2H3
InChIKeyAWXIKKSLBNVRPP-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.36
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 8641686) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID8641686
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H24N2O3S/c1-16-5-3-4-6-18(16)15-21-11-13-22(14-12-21)20(23)17-7-9-19(10-8-17)26(2,24)25/h3-10H,11-15H2,1-2H3
InChIKeyAWXIKKSLBNVRPP-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 30867814
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9162606
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 8641686) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is Cc1ccccc1CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is AWXIKKSLBNVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-5-3-4-6-18(16)15-21-11-13-22(14-12-21)20(23)17-7-9-19(10-8-17)26(2,24)25/h3-10H,11-15H2,1-2H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 372.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 8641686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).