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

C23H26Cl2FN3O3S — CID 118110892

IUPAC5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H26Cl2FN3O3S/c1-33(31,32)27-23(30)21-12-20(16-2-3-16)17(10-22(21)26)14-29-6-4-28(5-7-29)13-15-8-18(24)11-19(25)9-15/h8-12,16H,2-7,13-14H2,1H3,(H,27,30)
InChIKeyUAHAYCPKBCEREY-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.02
Rot. Bonds7

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

5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110892) has the molecular formula C23H26Cl2FN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110892
Molecular FormulaC23H26Cl2FN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.11
IUPAC Name5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H26Cl2FN3O3S/c1-33(31,32)27-23(30)21-12-20(16-2-3-16)17(10-22(21)26)14-29-6-4-28(5-7-29)13-15-8-18(24)11-19(25)9-15/h8-12,16H,2-7,13-14H2,1H3,(H,27,30)
InChIKeyUAHAYCPKBCEREY-UHFFFAOYSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.02
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-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118110892) is 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is UAHAYCPKBCEREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3S/c1-33(31,32)27-23(30)21-12-20(16-2-3-16)17(10-22(21)26)14-29-6-4-28(5-7-29)13-15-8-18(24)11-19(25)9-15/h8-12,16H,2-7,13-14H2,1H3,(H,27,30).
What are the key properties of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 514.45 g/mol, XLogP of 4.02, 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-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).