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

C21H21Cl2FN2O4S — CID 118110714

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O4S/c22-15-8-16(23)10-17(9-15)31(29,30)26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28)
InChIKeyGISMKLYOMTWWIU-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.21
Rot. Bonds6

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

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118110714) has the molecular formula C21H21Cl2FN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118110714
Molecular FormulaC21H21Cl2FN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.06
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O4S/c22-15-8-16(23)10-17(9-15)31(29,30)26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28)
InChIKeyGISMKLYOMTWWIU-UHFFFAOYSA-N
XLogP4.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.21
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)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 118110714) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is GISMKLYOMTWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4S/c22-15-8-16(23)10-17(9-15)31(29,30)26-5-3-25(4-6-26)12-14-7-20(24)19(21(27)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 487.38 g/mol, XLogP of 4.21, 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)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118110714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).