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

C25H27Cl2FN2O3S2 — CID 118354221

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H27Cl2FN2O3S2/c26-17-10-18(27)12-20(11-17)34-19-5-7-30(8-6-19)14-16-9-24(28)23(13-22(16)15-1-2-15)25(31)29-35(32,33)21-3-4-21/h9-13,15,19,21H,1-8,14H2,(H,29,31)
InChIKeyLYTQBHUASYXWAT-UHFFFAOYSA-N
MW557.54 g/mol
LogP5.99
Rot. Bonds8

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

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118354221) has the molecular formula C25H27Cl2FN2O3S2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118354221
Molecular FormulaC25H27Cl2FN2O3S2
Molecular Weight557.54 g/mol
Exact Mass556.08
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H27Cl2FN2O3S2/c26-17-10-18(27)12-20(11-17)34-19-5-7-30(8-6-19)14-16-9-24(28)23(13-22(16)15-1-2-15)25(31)29-35(32,33)21-3-4-21/h9-13,15,19,21H,1-8,14H2,(H,29,31)
InChIKeyLYTQBHUASYXWAT-UHFFFAOYSA-N
XLogP5.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120790
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;2,2,2-trifluoroacetic acid
CID 118110658

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide (CID 118354221) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Sc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is LYTQBHUASYXWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O3S2/c26-17-10-18(27)12-20(11-17)34-19-5-7-30(8-6-19)14-16-9-24(28)23(13-22(16)15-1-2-15)25(31)29-35(32,33)21-3-4-21/h9-13,15,19,21H,1-8,14H2,(H,29,31).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 557.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118354221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).