N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide

C20H20N4O2S — CID 133310166

IUPACN-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2cc(C#N)nc3ccccc23)c1
InChIInChI=1S/C20H20N4O2S/c1-14-7-8-15(2)20(11-14)27(25,26)23-10-9-22-19-12-16(13-21)24-18-6-4-3-5-17(18)19/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyPZSQEMDCVIOCBA-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.11
Rot. Bonds6

About N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide

N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 133310166) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID133310166
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2cc(C#N)nc3ccccc23)c1
InChIInChI=1S/C20H20N4O2S/c1-14-7-8-15(2)20(11-14)27(25,26)23-10-9-22-19-12-16(13-21)24-18-6-4-3-5-17(18)19/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyPZSQEMDCVIOCBA-UHFFFAOYSA-N
XLogP3.11
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 133329971
N-[1-[(2-cyanoquinolin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 133321544
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420
4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317644
N-(2-cyanophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 113001871
4-[3-(1-methylbenzimidazol-2-yl)propylamino]quinoline-2-carbonitrile
CID 133346689
N-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]pyridine-3-sulfonamide
CID 46966805
4-[(2-hydroxy-3-methylpentyl)amino]quinoline-2-carbonitrile
CID 133352700
6-methyl-4-(methylamino)quinoline-2-carbonitrile
CID 84619485
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
2,5-dimethyl-N-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethyl]benzenesulfonamide
CID 50762350

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide (CID 133310166) is N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCNc2cc(C#N)nc3ccccc23)c1.
What is the InChIKey of N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is PZSQEMDCVIOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-7-8-15(2)20(11-14)27(25,26)23-10-9-22-19-12-16(13-21)24-18-6-4-3-5-17(18)19/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanoquinolin-4-yl)amino]ethyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 133310166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).