2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide

C23H28N2O5S — CID 55873308

IUPAC2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H28N2O5S/c1-3-30-21-10-5-4-9-19(21)23(27)24-14-6-11-22(26)25-15-7-8-17-16-18(31(2,28)29)12-13-20(17)25/h4-5,9-10,12-13,16H,3,6-8,11,14-15H2,1-2H3,(H,24,27)
InChIKeyXUTZDHRODKGXNX-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.98
Rot. Bonds8

About 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide

2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide (PubChem CID 55873308) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide
PubChem CID55873308
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H28N2O5S/c1-3-30-21-10-5-4-9-19(21)23(27)24-14-6-11-22(26)25-15-7-8-17-16-18(31(2,28)29)12-13-20(17)25/h4-5,9-10,12-13,16H,3,6-8,11,14-15H2,1-2H3,(H,24,27)
InChIKeyXUTZDHRODKGXNX-UHFFFAOYSA-N
XLogP2.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55661331
N-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butyl]benzamide
CID 55433799
1-[2-(2-ethoxyphenoxy)acetyl]-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435322
2-ethoxy-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657890
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 36841911
N-butyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]benzamide
CID 100765135
1-[3-[6-(diethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-3-phenylurea
CID 55435420
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2-ethoxybenzamide
CID 119467614
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide (CID 55873308) is 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide is CCOc1ccccc1C(=O)NCCCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide?
The InChIKey is XUTZDHRODKGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-30-21-10-5-4-9-19(21)23(27)24-14-6-11-22(26)25-15-7-8-17-16-18(31(2,28)29)12-13-20(17)25/h4-5,9-10,12-13,16H,3,6-8,11,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide?
2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide has a molecular weight of 444.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide is sourced from PubChem (CID 55873308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).