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

C28H32N2O4S — CID 164617212

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-3-35(32,33)26-14-8-22(9-15-26)19-28(31)29-24-11-6-21(7-12-24)16-18-30-17-4-5-23-10-13-25(34-2)20-27(23)30/h6-15,20H,3-5,16-19H2,1-2H3,(H,29,31)
InChIKeyFAYSIRLUKQZUFJ-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.67
Rot. Bonds9

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

2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (PubChem CID 164617212) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
PubChem CID164617212
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC)cc43)cc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-3-35(32,33)26-14-8-22(9-15-26)19-28(31)29-24-11-6-21(7-12-24)16-18-30-17-4-5-23-10-13-25(34-2)20-27(23)30/h6-15,20H,3-5,16-19H2,1-2H3,(H,29,31)
InChIKeyFAYSIRLUKQZUFJ-UHFFFAOYSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide (CID 164617212) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC)cc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
The InChIKey is FAYSIRLUKQZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-3-35(32,33)26-14-8-22(9-15-26)19-28(31)29-24-11-6-21(7-12-24)16-18-30-17-4-5-23-10-13-25(34-2)20-27(23)30/h6-15,20H,3-5,16-19H2,1-2H3,(H,29,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide has a molecular weight of 492.64 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164617212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).