2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide

C17H22ClFN2O4S — CID 71809132

IUPAC2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFN2O4S/c1-20-16(22)11-26(24,25)13-6-8-21(9-7-13)17(23)5-3-12-2-4-14(18)15(19)10-12/h2,4,10,13H,3,5-9,11H2,1H3,(H,20,22)
InChIKeyLBOSBDGVZYAGKZ-UHFFFAOYSA-N
MW404.89 g/mol
LogP1.56
Rot. Bonds6

About 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 71809132) has the molecular formula C17H22ClFN2O4S and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID71809132
Molecular FormulaC17H22ClFN2O4S
Molecular Weight404.89 g/mol
Exact Mass404.10
IUPAC Name2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFN2O4S/c1-20-16(22)11-26(24,25)13-6-8-21(9-7-13)17(23)5-3-12-2-4-14(18)15(19)10-12/h2,4,10,13H,3,5-9,11H2,1H3,(H,20,22)
InChIKeyLBOSBDGVZYAGKZ-UHFFFAOYSA-N
XLogP1.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 72718859
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 71808880
2-[1-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592588
N-methyl-2-[1-[3-(3-methylthiophen-2-yl)propanoyl]piperidin-4-yl]sulfonylacetamide
CID 90592622
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
2-[1-[2-[(2,6-dichlorophenyl)sulfonylamino]acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592587
2-[1-(2-fluorobenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592510
N-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]sulfonylacetamide
CID 90592518
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592825
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide (CID 71809132) is 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide is CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is LBOSBDGVZYAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4S/c1-20-16(22)11-26(24,25)13-6-8-21(9-7-13)17(23)5-3-12-2-4-14(18)15(19)10-12/h2,4,10,13H,3,5-9,11H2,1H3,(H,20,22).
What are the key properties of 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 404.89 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 71809132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).