2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H36FN3O6S — CID 110081563

IUPAC2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C27H36FN3O6S/c1-29-13-15-30(16-14-29)26(32)18-27(20-37-22-7-5-21(28)6-8-22)11-4-12-31(19-27)38(33,34)25-17-23(35-2)9-10-24(25)36-3/h5-10,17H,4,11-16,18-20H2,1-3H3
InChIKeyBQTBQKGPMSYAIZ-UHFFFAOYSA-N
MW549.67 g/mol
LogP2.86
Rot. Bonds9

About 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081563) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081563
Molecular FormulaC27H36FN3O6S
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Name2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C27H36FN3O6S/c1-29-13-15-30(16-14-29)26(32)18-27(20-37-22-7-5-21(28)6-8-22)11-4-12-31(19-27)38(33,34)25-17-23(35-2)9-10-24(25)36-3/h5-10,17H,4,11-16,18-20H2,1-3H3
InChIKeyBQTBQKGPMSYAIZ-UHFFFAOYSA-N
XLogP2.86
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125003740
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-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081300
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081563) is 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(OC)c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BQTBQKGPMSYAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-29-13-15-30(16-14-29)26(32)18-27(20-37-22-7-5-21(28)6-8-22)11-4-12-31(19-27)38(33,34)25-17-23(35-2)9-10-24(25)36-3/h5-10,17H,4,11-16,18-20H2,1-3H3.
What are the key properties of 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 549.67 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).