5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

C24H25Cl2F4N3O7S2 — CID 118110658

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24Cl2FN3O5S2.C2HF3O2/c1-34(30,31)26-22(29)20-12-19(14-2-3-14)15(8-21(20)25)13-27-4-6-28(7-5-27)35(32,33)18-10-16(23)9-17(24)11-18;3-2(4,5)1(6)7/h8-12,14H,2-7,13H2,1H3,(H,26,29);(H,6,7)
InChIKeyFEAUYUBUKBKJNH-UHFFFAOYSA-N
MW678.51 g/mol
LogP3.84
Rot. Bonds7

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118110658) has the molecular formula C24H25Cl2F4N3O7S2 and a molecular weight of 678.51 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID118110658
Molecular FormulaC24H25Cl2F4N3O7S2
Molecular Weight678.51 g/mol
Exact Mass677.04
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24Cl2FN3O5S2.C2HF3O2/c1-34(30,31)26-22(29)20-12-19(14-2-3-14)15(8-21(20)25)13-27-4-6-28(7-5-27)35(32,33)18-10-16(23)9-17(24)11-18;3-2(4,5)1(6)7/h8-12,14H,2-7,13H2,1H3,(H,26,29);(H,6,7)
InChIKeyFEAUYUBUKBKJNH-UHFFFAOYSA-N
XLogP3.84
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274450
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-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110597
5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110598
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110659
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110667

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 118110658) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FEAUYUBUKBKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O5S2.C2HF3O2/c1-34(30,31)26-22(29)20-12-19(14-2-3-14)15(8-21(20)25)13-27-4-6-28(7-5-27)35(32,33)18-10-16(23)9-17(24)11-18;3-2(4,5)1(6)7/h8-12,14H,2-7,13H2,1H3,(H,26,29);(H,6,7).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 678.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).