[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

C21H23N3O6S — CID 2549829

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O6S/c1-15(25)23-17-8-10-18(11-9-17)31(28,29)22-13-21(27)30-14-20(26)24-12-4-6-16-5-2-3-7-19(16)24/h2-3,5,7-11,22H,4,6,12-14H2,1H3,(H,23,25)
InChIKeyCAANYLZKGSXGMK-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.45
Rot. Bonds7

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 2549829) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID2549829
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O6S/c1-15(25)23-17-8-10-18(11-9-17)31(28,29)22-13-21(27)30-14-20(26)24-12-4-6-16-5-2-3-7-19(16)24/h2-3,5,7-11,22H,4,6,12-14H2,1H3,(H,23,25)
InChIKeyCAANYLZKGSXGMK-UHFFFAOYSA-N
XLogP1.45
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 2549829) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is CAANYLZKGSXGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-15(25)23-17-8-10-18(11-9-17)31(28,29)22-13-21(27)30-14-20(26)24-12-4-6-16-5-2-3-7-19(16)24/h2-3,5,7-11,22H,4,6,12-14H2,1H3,(H,23,25).
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 445.50 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2549829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).