N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide

C23H28ClFN2O3S — CID 134548597

IUPACN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CC2CCN(C)CC2)c(F)c1
InChIInChI=1S/C23H28ClFN2O3S/c1-3-31(29,30)22-7-6-20(24)13-19(22)15-26-23(28)18-5-4-17(21(25)14-18)12-16-8-10-27(2)11-9-16/h4-7,13-14,16H,3,8-12,15H2,1-2H3,(H,26,28)
InChIKeyFLRMNSKPHLMZJN-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.09
Rot. Bonds7

About N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 134548597) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
PubChem CID134548597
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CC2CCN(C)CC2)c(F)c1
InChIInChI=1S/C23H28ClFN2O3S/c1-3-31(29,30)22-7-6-20(24)13-19(22)15-26-23(28)18-5-4-17(21(25)14-18)12-16-8-10-27(2)11-9-16/h4-7,13-14,16H,3,8-12,15H2,1-2H3,(H,26,28)
InChIKeyFLRMNSKPHLMZJN-UHFFFAOYSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
CID 163848752
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
CID 134548576
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
CID 118107396
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515
4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 162234705
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 134548597) is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CC2CCN(C)CC2)c(F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide?
The InChIKey is FLRMNSKPHLMZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3S/c1-3-31(29,30)22-7-6-20(24)13-19(22)15-26-23(28)18-5-4-17(21(25)14-18)12-16-8-10-27(2)11-9-16/h4-7,13-14,16H,3,8-12,15H2,1-2H3,(H,26,28).
What are the key properties of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide?
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 467.01 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 134548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).