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

C22H27FN2O3S — CID 16548347

IUPACN-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-3-17-7-9-18(10-8-17)16(2)24-22(26)19-11-12-20(23)21(15-19)29(27,28)25-13-5-4-6-14-25/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,24,26)
InChIKeyJGBJLCYROVDCIY-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.05
Rot. Bonds6

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

N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 16548347) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID16548347
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-3-17-7-9-18(10-8-17)16(2)24-22(26)19-11-12-20(23)21(15-19)29(27,28)25-13-5-4-6-14-25/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,24,26)
InChIKeyJGBJLCYROVDCIY-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
1-(5-ethyl-2-fluorophenyl)sulfonylpiperidine
CID 71106524
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (CID 16548347) is N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is CCc1ccc(C(C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JGBJLCYROVDCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-3-17-7-9-18(10-8-17)16(2)24-22(26)19-11-12-20(23)21(15-19)29(27,28)25-13-5-4-6-14-25/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 418.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16548347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).