2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

C30H37N3O3S — CID 163361034

IUPAC2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-30(34)32-26-11-8-23(9-12-26)15-17-33-16-5-6-25-10-7-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34)
InChIKeyCUTZGCOBPIFHTL-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.25
Rot. Bonds10

About 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (PubChem CID 163361034) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
PubChem CID163361034
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-30(34)32-26-11-8-23(9-12-26)15-17-33-16-5-6-25-10-7-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34)
InChIKeyCUTZGCOBPIFHTL-UHFFFAOYSA-N
XLogP5.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (CID 163361034) is 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1.
What is the InChIKey of 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is CUTZGCOBPIFHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-30(34)32-26-11-8-23(9-12-26)15-17-33-16-5-6-25-10-7-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34).
What are the key properties of 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 519.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfonyl-2-pyridinyl)-N-[4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 163361034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).