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

C21H22Cl2FN3O3S — CID 118120677

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H22Cl2FN3O3S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H2,25,28)
InChIKeyZHOVMQJWRQDRFQ-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.62
Rot. Bonds6

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

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118120677) has the molecular formula C21H22Cl2FN3O3S and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118120677
Molecular FormulaC21H22Cl2FN3O3S
Molecular Weight486.40 g/mol
Exact Mass485.07
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H22Cl2FN3O3S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H2,25,28)
InChIKeyZHOVMQJWRQDRFQ-UHFFFAOYSA-N
XLogP3.62
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984858
3-chloro-N-{[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl}benzene-1-sulfonamide
CID 984493
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-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120457
5-cyclopropyl-4-[[(3S)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120663
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120698
5-Cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120709
5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120731
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
Synthesis of 5-cyclopropyl-4-((4-(3,5-dichlorobenzyl)piperazin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120748
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120790

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide (CID 118120677) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide is NC(=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-fluorobenzamide?
The InChIKey is ZHOVMQJWRQDRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13/h7-11,13H,1-6,12H2,(H2,25,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 486.40 g/mol, XLogP of 3.62, 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-fluorobenzamide is sourced from PubChem (CID 118120677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).