2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide

C27H26N4O3S — CID 17349546

IUPAC2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H26N4O3S/c1-17-12-13-21(14-18(17)2)26-16-24(23-10-5-6-11-25(23)28-26)27(32)30-29-19(3)20-8-7-9-22(15-20)31-35(4,33)34/h5-16,31H,1-4H3,(H,30,32)/b29-19+
InChIKeyNQHBZXIAJUQNGK-VUTHCHCSSA-N
MW486.60 g/mol
LogP5.04
Rot. Bonds6

About 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide

2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide (PubChem CID 17349546) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide
PubChem CID17349546
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H26N4O3S/c1-17-12-13-21(14-18(17)2)26-16-24(23-10-5-6-11-25(23)28-26)27(32)30-29-19(3)20-8-7-9-22(15-20)31-35(4,33)34/h5-16,31H,1-4H3,(H,30,32)/b29-19+
InChIKeyNQHBZXIAJUQNGK-VUTHCHCSSA-N
XLogP5.04
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(3,4-dimethylphenyl)-N-[4-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4144858
2-(4-chlorophenyl)-N-[3-(methanesulfonamido)phenyl]quinoline-4-carboxamide
CID 39204456
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
2-(3,4-dimethylphenyl)-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4060767
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
2-methyl-N-(1-phenylethylideneamino)quinoline-4-carboxamide
CID 771316
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 4694326
2-(2,4-dimethylphenyl)-N-[(E)-1-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17337917

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide (CID 17349546) is 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide?
The InChIKey is NQHBZXIAJUQNGK-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-12-13-21(14-18(17)2)26-16-24(23-10-5-6-11-25(23)28-26)27(32)30-29-19(3)20-8-7-9-22(15-20)31-35(4,33)34/h5-16,31H,1-4H3,(H,30,32)/b29-19+.
What are the key properties of 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide?
2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 17349546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).