N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide

C31H38N2O3S — CID 164622971

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIInChI=1S/C31H38N2O3S/c1-4-37(35,36)29-15-10-25(11-16-29)22-32-31(34)28-13-7-24(8-14-28)17-19-33-18-5-6-27-12-9-26(20-23(2)3)21-30(27)33/h7-16,21,23H,4-6,17-20,22H2,1-3H3,(H,32,34)
InChIKeyJYNLTOGNOIAQQH-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.60
Rot. Bonds10

About N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (PubChem CID 164622971) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
PubChem CID164622971
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIInChI=1S/C31H38N2O3S/c1-4-37(35,36)29-15-10-25(11-16-29)22-32-31(34)28-13-7-24(8-14-28)17-19-33-18-5-6-27-12-9-26(20-23(2)3)21-30(27)33/h7-16,21,23H,4-6,17-20,22H2,1-3H3,(H,32,34)
InChIKeyJYNLTOGNOIAQQH-UHFFFAOYSA-N
XLogP5.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (CID 164622971) is N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The InChIKey is JYNLTOGNOIAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-4-37(35,36)29-15-10-25(11-16-29)22-32-31(34)28-13-7-24(8-14-28)17-19-33-18-5-6-27-12-9-26(20-23(2)3)21-30(27)33/h7-16,21,23H,4-6,17-20,22H2,1-3H3,(H,32,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide has a molecular weight of 518.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is sourced from PubChem (CID 164622971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).