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

C31H36N2O4S — CID 164628174

IUPACN-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)cc1
InChIInChI=1S/C31H36N2O4S/c1-2-38(35,36)29-16-10-24(11-17-29)21-31(34)32-26-13-8-23(9-14-26)18-20-33-19-4-5-25-12-15-28(22-30(25)33)37-27-6-3-7-27/h8-17,22,27H,2-7,18-21H2,1H3,(H,32,34)
InChIKeyIRIXVEQKEMQDQA-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.59
Rot. Bonds10

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

N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 164628174) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID164628174
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC NameN-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)cc1
InChIInChI=1S/C31H36N2O4S/c1-2-38(35,36)29-16-10-24(11-17-29)21-31(34)32-26-13-8-23(9-14-26)18-20-33-19-4-5-25-12-15-28(22-30(25)33)37-27-6-3-7-27/h8-17,22,27H,2-7,18-21H2,1H3,(H,32,34)
InChIKeyIRIXVEQKEMQDQA-UHFFFAOYSA-N
XLogP5.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 164628174) is N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)cc1.
What is the InChIKey of N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is IRIXVEQKEMQDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-2-38(35,36)29-16-10-24(11-17-29)21-31(34)32-26-13-8-23(9-14-26)18-20-33-19-4-5-25-12-15-28(22-30(25)33)37-27-6-3-7-27/h8-17,22,27H,2-7,18-21H2,1H3,(H,32,34).
What are the key properties of N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 532.71 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 164628174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).