3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide

C22H25Cl2FN2O2S — CID 134548589

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2FN2O2S/c1-2-30(29)21-7-6-17(23)10-16(21)13-26-22(28)15-11-19(24)18(20(25)12-15)14-27-8-4-3-5-9-27/h6-7,10-12H,2-5,8-9,13-14H2,1H3,(H,26,28)
InChIKeyUEOWZJGXVICLMJ-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.18
Rot. Bonds7

About 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide

3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 134548589) has the molecular formula C22H25Cl2FN2O2S and a molecular weight of 471.43 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
PubChem CID134548589
Molecular FormulaC22H25Cl2FN2O2S
Molecular Weight471.43 g/mol
Exact Mass470.10
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2FN2O2S/c1-2-30(29)21-7-6-17(23)10-16(21)13-26-22(28)15-11-19(24)18(20(25)12-15)14-27-8-4-3-5-9-27/h6-7,10-12H,2-5,8-9,13-14H2,1H3,(H,26,28)
InChIKeyUEOWZJGXVICLMJ-UHFFFAOYSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[[(3S)-3-iodopiperidin-1-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 134548534
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
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-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide (CID 134548589) is 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide is CCS(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is UEOWZJGXVICLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2S/c1-2-30(29)21-7-6-17(23)10-16(21)13-26-22(28)15-11-19(24)18(20(25)12-15)14-27-8-4-3-5-9-27/h6-7,10-12H,2-5,8-9,13-14H2,1H3,(H,26,28).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 471.43 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 134548589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).