methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate

C26H23N3O5S — CID 42472630

IUPACmethyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C26H23N3O5S/c1-17-7-3-4-10-22(17)25(30)28-16-18-13-20(26(31)34-2)15-21(14-18)29-35(32,33)23-11-5-8-19-9-6-12-27-24(19)23/h3-15,29H,16H2,1-2H3,(H,28,30)
InChIKeySQEHVBISDWUMFP-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.06
Rot. Bonds7

About methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate

methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate (PubChem CID 42472630) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate
PubChem CID42472630
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Namemethyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C26H23N3O5S/c1-17-7-3-4-10-22(17)25(30)28-16-18-13-20(26(31)34-2)15-21(14-18)29-35(32,33)23-11-5-8-19-9-6-12-27-24(19)23/h3-15,29H,16H2,1-2H3,(H,28,30)
InChIKeySQEHVBISDWUMFP-UHFFFAOYSA-N
XLogP4.06
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate with MolForge

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Related Compounds

methyl 3-[(furan-2-carbonylamino)methyl]-5-(quinolin-8-ylsulfonylamino)benzoate
CID 42247339
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
CID 42163049
methyl 3-(benzamidomethyl)-5-[(2-chlorophenyl)sulfonylamino]benzoate
CID 42276717
dimethyl 5-(naphthalen-1-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 4685658
dimethyl 2-(quinolin-8-ylsulfonylamino)benzene-1,4-dicarboxylate
CID 4198827
2-methyl-N-(quinolin-6-ylmethyl)benzamide
CID 110472091
methyl 2-methyl-5-(quinolin-8-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 7339253
N-[5-(hydroxymethyl)-2-methylphenyl]quinoline-8-sulfonamide
CID 3338850
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092
dimethyl 2-(quinolin-8-ylsulfamoyl)benzene-1,4-dicarboxylate
CID 24502183
N-(3-methyl-4-propan-2-ylphenyl)quinoline-8-sulfonamide
CID 5095146
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate?
The IUPAC name of methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate (CID 42472630) is methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate is COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2cccc3cccnc23)c1.
What is the InChIKey of methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate?
The InChIKey is SQEHVBISDWUMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-17-7-3-4-10-22(17)25(30)28-16-18-13-20(26(31)34-2)15-21(14-18)29-35(32,33)23-11-5-8-19-9-6-12-27-24(19)23/h3-15,29H,16H2,1-2H3,(H,28,30).
What are the key properties of methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate?
methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate has a molecular weight of 489.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate is sourced from PubChem (CID 42472630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).