5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

C24H28Cl2FN3O3S — CID 118110598

IUPAC5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C24H28Cl2FN3O3S/c1-15(17-9-19(25)12-20(26)10-17)30-7-5-29(6-8-30)14-18-11-23(27)22(13-21(18)16-3-4-16)24(31)28-34(2,32)33/h9-13,15-16H,3-8,14H2,1-2H3,(H,28,31)
InChIKeyWHFXHQXQCYMHMZ-UHFFFAOYSA-N
MW528.48 g/mol
LogP4.58
Rot. Bonds7

About 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110598) has the molecular formula C24H28Cl2FN3O3S and a molecular weight of 528.48 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110598
Molecular FormulaC24H28Cl2FN3O3S
Molecular Weight528.48 g/mol
Exact Mass527.12
IUPAC Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C24H28Cl2FN3O3S/c1-15(17-9-19(25)12-20(26)10-17)30-7-5-29(6-8-30)14-18-11-23(27)22(13-21(18)16-3-4-16)24(31)28-34(2,32)33/h9-13,15-16H,3-8,14H2,1-2H3,(H,28,31)
InChIKeyWHFXHQXQCYMHMZ-UHFFFAOYSA-N
XLogP4.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118110598) is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is WHFXHQXQCYMHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O3S/c1-15(17-9-19(25)12-20(26)10-17)30-7-5-29(6-8-30)14-18-11-23(27)22(13-21(18)16-3-4-16)24(31)28-34(2,32)33/h9-13,15-16H,3-8,14H2,1-2H3,(H,28,31).
What are the key properties of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 528.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).