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

C22H24Cl2FN3O5S2 — CID 118110659

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H24Cl2FN3O5S2/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/h8-12,14H,2-7,13H2,1H3,(H,26,29)
InChIKeyYRUJJBQOHAKVAI-UHFFFAOYSA-N
MW564.49 g/mol
LogP3.21
Rot. Bonds7

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

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110659) has the molecular formula C22H24Cl2FN3O5S2 and a molecular weight of 564.49 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110659
Molecular FormulaC22H24Cl2FN3O5S2
Molecular Weight564.49 g/mol
Exact Mass563.05
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H24Cl2FN3O5S2/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/h8-12,14H,2-7,13H2,1H3,(H,26,29)
InChIKeyYRUJJBQOHAKVAI-UHFFFAOYSA-N
XLogP3.21
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118110659) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)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-fluoro-N-methylsulfonylbenzamide?
The InChIKey is YRUJJBQOHAKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O5S2/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/h8-12,14H,2-7,13H2,1H3,(H,26,29).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 564.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118110659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).