4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide

C22H27ClFN3O3S — CID 130177502

IUPAC4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCC[C@H](N)C2)c(F)c1
InChIInChI=1S/C22H27ClFN3O3S/c1-2-31(29,30)21-8-7-18(23)10-17(21)12-26-22(28)15-5-6-16(20(24)11-15)13-27-9-3-4-19(25)14-27/h5-8,10-11,19H,2-4,9,12-14,25H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyVKBNTWICBHXKOI-IBGZPJMESA-N
MW467.99 g/mol
LogP3.13
Rot. Bonds7

About 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide

4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide (PubChem CID 130177502) has the molecular formula C22H27ClFN3O3S and a molecular weight of 467.99 g/mol. Its IUPAC name is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
PubChem CID130177502
Molecular FormulaC22H27ClFN3O3S
Molecular Weight467.99 g/mol
Exact Mass467.14
IUPAC Name4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCC[C@H](N)C2)c(F)c1
InChIInChI=1S/C22H27ClFN3O3S/c1-2-31(29,30)21-8-7-18(23)10-17(21)12-26-22(28)15-5-6-16(20(24)11-15)13-27-9-3-4-19(25)14-27/h5-8,10-11,19H,2-4,9,12-14,25H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyVKBNTWICBHXKOI-IBGZPJMESA-N
XLogP3.13
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
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
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-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 134548671
[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 122552757
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544
methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide (CID 130177502) is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCC[C@H](N)C2)c(F)c1.
What is the InChIKey of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The InChIKey is VKBNTWICBHXKOI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27ClFN3O3S/c1-2-31(29,30)21-8-7-18(23)10-17(21)12-26-22(28)15-5-6-16(20(24)11-15)13-27-9-3-4-19(25)14-27/h5-8,10-11,19H,2-4,9,12-14,25H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide has a molecular weight of 467.99 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 130177502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).