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

C27H35ClFN3O6S — CID 125003740

IUPAC2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl
InChIInChI=1S/C27H35ClFN3O6S/c1-30-11-13-31(14-12-30)26(33)17-27(19-38-21-7-5-20(29)6-8-21)9-4-10-32(18-27)39(34,35)25-15-22(28)23(36-2)16-24(25)37-3/h5-8,15-16H,4,9-14,17-19H2,1-3H3/t27-/m1/s1
InChIKeySTPSZVUQWPWUCW-HHHXNRCGSA-N
MW584.11 g/mol
LogP3.51
Rot. Bonds9

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

2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 125003740) has the molecular formula C27H35ClFN3O6S and a molecular weight of 584.11 g/mol. Its IUPAC name is 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID125003740
Molecular FormulaC27H35ClFN3O6S
Molecular Weight584.11 g/mol
Exact Mass583.19
IUPAC Name2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl
InChIInChI=1S/C27H35ClFN3O6S/c1-30-11-13-31(14-12-30)26(33)17-27(19-38-21-7-5-20(29)6-8-21)9-4-10-32(18-27)39(34,35)25-15-22(28)23(36-2)16-24(25)37-3/h5-8,15-16H,4,9-14,17-19H2,1-3H3/t27-/m1/s1
InChIKeySTPSZVUQWPWUCW-HHHXNRCGSA-N
XLogP3.51
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.11
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081563
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
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-[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-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125014906
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 125003740) is 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl.
What is the InChIKey of 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is STPSZVUQWPWUCW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35ClFN3O6S/c1-30-11-13-31(14-12-30)26(33)17-27(19-38-21-7-5-20(29)6-8-21)9-4-10-32(18-27)39(34,35)25-15-22(28)23(36-2)16-24(25)37-3/h5-8,15-16H,4,9-14,17-19H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 584.11 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 125003740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).