N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide

C21H24ClFN2O3S — CID 46598939

IUPACN-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-15(16-6-9-18(22)10-7-16)24(2)21(26)17-8-11-19(23)20(14-17)29(27,28)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyOHJUZCUHATWNMW-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.49
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide

N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 46598939) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID46598939
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-15(16-6-9-18(22)10-7-16)24(2)21(26)17-8-11-19(23)20(14-17)29(27,28)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyOHJUZCUHATWNMW-UHFFFAOYSA-N
XLogP4.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46580547
N-(4-bromo-2-chlorophenyl)-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 60575271
N-cyclopropyl-4-fluoro-N-(3-methylbutan-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 55624988
4-chloro-N-methyl-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 26686490
4-chloro-N-methyl-3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 43021977
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2380936
4-fluoro-N-(2-methoxyphenyl)-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55886733
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26619396

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 46598939) is N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide is CC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OHJUZCUHATWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-15(16-6-9-18(22)10-7-16)24(2)21(26)17-8-11-19(23)20(14-17)29(27,28)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 438.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46598939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).