1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one

C21H23F2NO3S — CID 155231697

IUPAC1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO3S/c1-2-21(25)24-11-9-15(10-12-24)14-28(26,27)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyQMCSPFCCHZMBMH-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one

1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one (PubChem CID 155231697) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one
PubChem CID155231697
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO3S/c1-2-21(25)24-11-9-15(10-12-24)14-28(26,27)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyQMCSPFCCHZMBMH-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Azd-5672
CID 16007088
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 71451877
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
(4R,5R)-5-Amino-1-(4-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16202787
(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide
CID 16073666
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16392441
1-[3-(Benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
CID 15093878
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
N-Ethyl-N-{1-[3-(4-fluoro-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one (CID 155231697) is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one?
The InChIKey is QMCSPFCCHZMBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c1-2-21(25)24-11-9-15(10-12-24)14-28(26,27)18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one?
1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one has a molecular weight of 407.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155231697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).