(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone

C21H22N2O4S — CID 55956973

IUPAC(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)20(24)16-9-11-22(12-10-16)21(25)18-13-17(28-2)7-8-19(18)23(26)27/h3-8,13,16H,9-12H2,1-2H3
InChIKeySQNWUWXTKMINFR-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.36
Rot. Bonds5

About (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone

(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 55956973) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID55956973
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)20(24)16-9-11-22(12-10-16)21(25)18-13-17(28-2)7-8-19(18)23(26)27/h3-8,13,16H,9-12H2,1-2H3
InChIKeySQNWUWXTKMINFR-UHFFFAOYSA-N
XLogP4.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone (CID 55956973) is (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is SQNWUWXTKMINFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-3-5-15(6-4-14)20(24)16-9-11-22(12-10-16)21(25)18-13-17(28-2)7-8-19(18)23(26)27/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone?
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 398.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55956973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).