[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

C24H31N3O4S — CID 1327887

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-19-3-9-23(10-4-19)32(29,30)27-13-11-20(12-14-27)24(28)26-17-15-25(16-18-26)21-5-7-22(31-2)8-6-21/h3-10,20H,11-18H2,1-2H3
InChIKeyXVLIGUADTDPKLD-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.75
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 1327887) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID1327887
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-19-3-9-23(10-4-19)32(29,30)27-13-11-20(12-14-27)24(28)26-17-15-25(16-18-26)21-5-7-22(31-2)8-6-21/h3-10,20H,11-18H2,1-2H3
InChIKeyXVLIGUADTDPKLD-UHFFFAOYSA-N
XLogP2.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
CID 141759425
1-[(4-Tert-butylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine
CID 3860166
N-(2-azepan-1-yl-2-oxoethyl)-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 1001017
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 1135733
1-(4-Methoxyphenyl)-4-{[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 15988659
N-(4-methoxybenzyl)-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 16422713
N-(2-methoxybenzyl)-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585910
N-(3-((4-ethoxyphenyl)amino)-3-oxopropyl)-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17585954
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-N-(2-phenylethyl)methanesulfonamide
CID 1021970
N-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
(S)-1-[1-(Toluene-4-sulfonyl)-piperidine-4-carbonyl]-pyrrolidine-2-carboxylic acid (4-butoxy-phenyl)-amide
CID 9550037

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 1327887) is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is XVLIGUADTDPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-19-3-9-23(10-4-19)32(29,30)27-13-11-20(12-14-27)24(28)26-17-15-25(16-18-26)21-5-7-22(31-2)8-6-21/h3-10,20H,11-18H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 457.60 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 1327887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).