(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C25H22N2O6S — CID 55314509

IUPAC(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O6S/c28-23(26-24(29)19-9-2-1-3-10-19)17-33-25(30)20-11-6-13-21(16-20)34(31,32)27-15-7-12-18-8-4-5-14-22(18)27/h1-6,8-11,13-14,16H,7,12,15,17H2,(H,26,28,29)
InChIKeyPAZQKAJJWWYXPB-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.94
Rot. Bonds6

About (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 55314509) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID55314509
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O6S/c28-23(26-24(29)19-9-2-1-3-10-19)17-33-25(30)20-11-6-13-21(16-20)34(31,32)27-15-7-12-18-8-4-5-14-22(18)27/h1-6,8-11,13-14,16H,7,12,15,17H2,(H,26,28,29)
InChIKeyPAZQKAJJWWYXPB-UHFFFAOYSA-N
XLogP2.94
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3923910
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4254796
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2333754
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 23911743
ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23793832

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 55314509) is (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is PAZQKAJJWWYXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-23(26-24(29)19-9-2-1-3-10-19)17-33-25(30)20-11-6-13-21(16-20)34(31,32)27-15-7-12-18-8-4-5-14-22(18)27/h1-6,8-11,13-14,16H,7,12,15,17H2,(H,26,28,29).
What are the key properties of (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 478.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55314509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).