2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide

C27H29FN2O3S — CID 164621899

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(F)cc43)cc2)cc1
InChIInChI=1S/C27H29FN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31)
InChIKeyAUWMBVBWZLFMBX-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.80
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (PubChem CID 164621899) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
PubChem CID164621899
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(F)cc43)cc2)cc1
InChIInChI=1S/C27H29FN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31)
InChIKeyAUWMBVBWZLFMBX-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-{[benzyl(Propyl)amino]methyl}phenyl)-2-[4-(Ethylsulfonyl)phenyl]acetamide
CID 72193937
2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
CID 134821990
N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-fluorobenzamide
CID 2811595
1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate
CID 10290194
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
2,6-difluoro-N-(1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 18565104
2,6-difluoro-N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 18565138
2-fluoro-N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 18565142
2,6-difluoro-N-(1-tosyl-1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 18578056
4-(4-Methanesulfonyl-phenyl)-3-phenyl-1-(4-trifluoromethyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44293478
4-(4-Methanesulfonyl-phenyl)-3-phenyl-1-p-tolyl-1,5-dihydro-pyrrol-2-one
CID 44293738

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (CID 164621899) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(F)cc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The InChIKey is AUWMBVBWZLFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-2-34(32,33)25-13-7-21(8-14-25)18-27(31)29-24-11-5-20(6-12-24)15-17-30-16-3-4-22-9-10-23(28)19-26(22)30/h5-14,19H,2-4,15-18H2,1H3,(H,29,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide has a molecular weight of 480.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164621899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).