5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid

C22H22Cl2FNO4S — CID 118120713

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO4S/c23-15-8-16(24)10-18(9-15)31(29,30)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28)
InChIKeyYZMVBFRJIYRPBE-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.15
Rot. Bonds6

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118120713) has the molecular formula C22H22Cl2FNO4S and a molecular weight of 486.39 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118120713
Molecular FormulaC22H22Cl2FNO4S
Molecular Weight486.39 g/mol
Exact Mass485.06
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO4S/c23-15-8-16(24)10-18(9-15)31(29,30)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28)
InChIKeyYZMVBFRJIYRPBE-UHFFFAOYSA-N
XLogP5.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 118120713) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is YZMVBFRJIYRPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO4S/c23-15-8-16(24)10-18(9-15)31(29,30)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 486.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118120713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).