2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate

C29H29N3O5S — CID 2328657

IUPAC2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C29H29N3O5S/c1-3-32(4-2)38(35,36)23-16-14-22(15-17-23)28(33)30-18-19-37-29(34)25-20-27(21-10-6-5-7-11-21)31-26-13-9-8-12-24(25)26/h5-17,20H,3-4,18-19H2,1-2H3,(H,30,33)
InChIKeyKESQPCNJCHCFBW-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.52
Rot. Bonds10

About 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate

2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate (PubChem CID 2328657) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate
PubChem CID2328657
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C29H29N3O5S/c1-3-32(4-2)38(35,36)23-16-14-22(15-17-23)28(33)30-18-19-37-29(34)25-20-27(21-10-6-5-7-11-21)31-26-13-9-8-12-24(25)26/h5-17,20H,3-4,18-19H2,1-2H3,(H,30,33)
InChIKeyKESQPCNJCHCFBW-UHFFFAOYSA-N
XLogP4.52
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-phenylquinoline-4-carboxamide;methane
CID 158402633
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
CID 4171071
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161
(3-phenyl-1,2-oxazol-5-yl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55474493
N-[3-(diethylsulfamoyl)phenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3627376
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935
2-(pyridine-4-carbonylamino)ethyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 47585209
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
N-[2-[(2-methylbenzoyl)amino]ethyl]-2-phenylquinoline-4-carboxamide
CID 8991019

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate?
The IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate (CID 2328657) is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate?
The canonical SMILES for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate?
The InChIKey is KESQPCNJCHCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-3-32(4-2)38(35,36)23-16-14-22(15-17-23)28(33)30-18-19-37-29(34)25-20-27(21-10-6-5-7-11-21)31-26-13-9-8-12-24(25)26/h5-17,20H,3-4,18-19H2,1-2H3,(H,30,33).
What are the key properties of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate?
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2328657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).