2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H33F2N3O4S — CID 110081300

IUPAC2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C26H33F2N3O4S/c1-20-17-22(28)5-8-24(20)36(33,34)31-11-9-26(10-12-31,19-35-23-6-3-21(27)4-7-23)18-25(32)30-15-13-29(2)14-16-30/h3-8,17H,9-16,18-19H2,1-2H3
InChIKeyKDFSIMDJTPLUPE-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.29
Rot. Bonds7

About 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081300) has the molecular formula C26H33F2N3O4S and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081300
Molecular FormulaC26H33F2N3O4S
Molecular Weight521.63 g/mol
Exact Mass521.22
IUPAC Name2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C26H33F2N3O4S/c1-20-17-22(28)5-8-24(20)36(33,34)31-11-9-26(10-12-31,19-35-23-6-3-21(27)4-7-23)18-25(32)30-15-13-29(2)14-16-30/h3-8,17H,9-16,18-19H2,1-2H3
InChIKeyKDFSIMDJTPLUPE-UHFFFAOYSA-N
XLogP3.29
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
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-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081563
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-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990467
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
3-(4-fluorophenyl)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081767

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081300) is 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KDFSIMDJTPLUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O4S/c1-20-17-22(28)5-8-24(20)36(33,34)31-11-9-26(10-12-31,19-35-23-6-3-21(27)4-7-23)18-25(32)30-15-13-29(2)14-16-30/h3-8,17H,9-16,18-19H2,1-2H3.
What are the key properties of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 521.63 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).