2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H35N3O4S — CID 110081524

IUPAC2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C26H35N3O4S/c1-22-9-6-7-12-24(22)34(31,32)29-14-8-13-26(20-29,21-33-23-10-4-3-5-11-23)19-25(30)28-17-15-27(2)16-18-28/h3-7,9-12H,8,13-21H2,1-2H3
InChIKeyFBFFGQUYYCXLOV-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.01
Rot. Bonds7

About 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081524) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081524
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C26H35N3O4S/c1-22-9-6-7-12-24(22)34(31,32)29-14-8-13-26(20-29,21-33-23-10-4-3-5-11-23)19-25(30)28-17-15-27(2)16-18-28/h3-7,9-12H,8,13-21H2,1-2H3
InChIKeyFBFFGQUYYCXLOV-UHFFFAOYSA-N
XLogP3.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081563
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[1-(2,5-dichlorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990447

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081524) is 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FBFFGQUYYCXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-22-9-6-7-12-24(22)34(31,32)29-14-8-13-26(20-29,21-33-23-10-4-3-5-11-23)19-25(30)28-17-15-27(2)16-18-28/h3-7,9-12H,8,13-21H2,1-2H3.
What are the key properties of 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 485.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).