2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide

C28H32N2O3S — CID 164625223

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4c(C)cccc43)cc2)cc1
InChIInChI=1S/C28H32N2O3S/c1-3-34(32,33)25-15-11-23(12-16-25)20-28(31)29-24-13-9-22(10-14-24)17-19-30-18-5-7-26-21(2)6-4-8-27(26)30/h4,6,8-16H,3,5,7,17-20H2,1-2H3,(H,29,31)
InChIKeyUQRGVUAXHHCJHH-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.97
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (PubChem CID 164625223) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
PubChem CID164625223
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4c(C)cccc43)cc2)cc1
InChIInChI=1S/C28H32N2O3S/c1-3-34(32,33)25-15-11-23(12-16-25)20-28(31)29-24-13-9-22(10-14-24)17-19-30-18-5-7-26-21(2)6-4-8-27(26)30/h4,6,8-16H,3,5,7,17-20H2,1-2H3,(H,29,31)
InChIKeyUQRGVUAXHHCJHH-UHFFFAOYSA-N
XLogP4.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (CID 164625223) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4c(C)cccc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The InChIKey is UQRGVUAXHHCJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-3-34(32,33)25-15-11-23(12-16-25)20-28(31)29-24-13-9-22(10-14-24)17-19-30-18-5-7-26-21(2)6-4-8-27(26)30/h4,6,8-16H,3,5,7,17-20H2,1-2H3,(H,29,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide has a molecular weight of 476.64 g/mol, XLogP of 4.97, 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-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).