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

C26H35N3O5S — CID 155990467

IUPAC2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C26H35N3O5S/c1-27-15-17-28(18-16-27)25(30)20-26(21-34-22-7-4-3-5-8-22)11-13-29(14-12-26)35(31,32)24-10-6-9-23(19-24)33-2/h3-10,19H,11-18,20-21H2,1-2H3
InChIKeyCHOSAUNMGVNVTE-UHFFFAOYSA-N
MW501.65 g/mol
LogP2.71
Rot. Bonds8

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

2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 155990467) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID155990467
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C26H35N3O5S/c1-27-15-17-28(18-16-27)25(30)20-26(21-34-22-7-4-3-5-8-22)11-13-29(14-12-26)35(31,32)24-10-6-9-23(19-24)33-2/h3-10,19H,11-18,20-21H2,1-2H3
InChIKeyCHOSAUNMGVNVTE-UHFFFAOYSA-N
XLogP2.71
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
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-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081300
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081767
2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081563
4-methoxy-1-(3-methoxyphenyl)sulfonyl-4-phenylpiperidine
CID 163316787

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 155990467) is 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CHOSAUNMGVNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-27-15-17-28(18-16-27)25(30)20-26(21-34-22-7-4-3-5-8-22)11-13-29(14-12-26)35(31,32)24-10-6-9-23(19-24)33-2/h3-10,19H,11-18,20-21H2,1-2H3.
What are the key properties of 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 501.65 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155990467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).