3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one

C26H29N3O3S — CID 90339600

IUPAC3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one
SMILESCc1ccccc1C(CC(=O)c1ccncc1)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C26H29N3O3S/c1-20-5-3-4-6-24(20)25(19-26(30)22-11-13-27-14-12-22)21-7-9-23(10-8-21)28-15-17-29(18-16-28)33(2,31)32/h3-14,25H,15-19H2,1-2H3
InChIKeyQMPIGBCSVUYRQY-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.88
Rot. Bonds7

About 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one

3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one (PubChem CID 90339600) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one
PubChem CID90339600
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one
SMILESCc1ccccc1C(CC(=O)c1ccncc1)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C26H29N3O3S/c1-20-5-3-4-6-24(20)25(19-26(30)22-11-13-27-14-12-22)21-7-9-23(10-8-21)28-15-17-29(18-16-28)33(2,31)32/h3-14,25H,15-19H2,1-2H3
InChIKeyQMPIGBCSVUYRQY-UHFFFAOYSA-N
XLogP3.88
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
CID 66668998
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
CID 66666126
2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one
CID 86684808
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
CID 70110345
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
CID 136622810
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
CID 66666321
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
CID 173039163

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one?
The IUPAC name of 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one (CID 90339600) is 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one is Cc1ccccc1C(CC(=O)c1ccncc1)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one?
The InChIKey is QMPIGBCSVUYRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-20-5-3-4-6-24(20)25(19-26(30)22-11-13-27-14-12-22)21-7-9-23(10-8-21)28-15-17-29(18-16-28)33(2,31)32/h3-14,25H,15-19H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one?
3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one has a molecular weight of 463.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 90339600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).