methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate

C23H23N3O6S — CID 46361550

IUPACmethyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C23H23N3O6S/c1-32-23(29)16-4-7-18(8-5-16)24-21(27)15-26-20-10-9-19(14-17(20)6-11-22(26)28)33(30,31)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,24,27)
InChIKeyCACWIXZOTIPBJI-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.21
Rot. Bonds6

About methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate (PubChem CID 46361550) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate
PubChem CID46361550
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namemethyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C23H23N3O6S/c1-32-23(29)16-4-7-18(8-5-16)24-21(27)15-26-20-10-9-19(14-17(20)6-11-22(26)28)33(30,31)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,24,27)
InChIKeyCACWIXZOTIPBJI-UHFFFAOYSA-N
XLogP2.21
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080560
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
CID 100566364
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
N-(4-ethylphenyl)-2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170608
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 45372217
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate (CID 46361550) is methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate?
The InChIKey is CACWIXZOTIPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-32-23(29)16-4-7-18(8-5-16)24-21(27)15-26-20-10-9-19(14-17(20)6-11-22(26)28)33(30,31)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3,(H,24,27).
What are the key properties of methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 46361550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).