5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide

C22H23Cl2FN2O2S — CID 118120742

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2O2S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28)
InChIKeyUXBLZIZAOQSOGB-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.88
Rot. Bonds6

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118120742) has the molecular formula C22H23Cl2FN2O2S and a molecular weight of 469.41 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118120742
Molecular FormulaC22H23Cl2FN2O2S
Molecular Weight469.41 g/mol
Exact Mass468.08
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2O2S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28)
InChIKeyUXBLZIZAOQSOGB-UHFFFAOYSA-N
XLogP4.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 89879925
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110668
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120404
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120677
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120698
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120790
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110587
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110658
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110659
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110892
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120762

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide (CID 118120742) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is UXBLZIZAOQSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O2S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-27(6-4-17)12-14-7-21(25)20(22(26)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H2,26,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 469.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).