N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide

C20H18F2N4O3S — CID 60567884

IUPACN-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2c(C#N)cnc3ccc(OC(F)F)cc23)cc1
InChIInChI=1S/C20H18F2N4O3S/c1-13-2-5-16(6-3-13)30(27,28)26-9-8-24-19-14(11-23)12-25-18-7-4-15(10-17(18)19)29-20(21)22/h2-7,10,12,20,26H,8-9H2,1H3,(H,24,25)
InChIKeyJMBFOSUMZIUSKS-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.41
Rot. Bonds8

About N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 60567884) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID60567884
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC NameN-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2c(C#N)cnc3ccc(OC(F)F)cc23)cc1
InChIInChI=1S/C20H18F2N4O3S/c1-13-2-5-16(6-3-13)30(27,28)26-9-8-24-19-14(11-23)12-25-18-7-4-15(10-17(18)19)29-20(21)22/h2-7,10,12,20,26H,8-9H2,1H3,(H,24,25)
InChIKeyJMBFOSUMZIUSKS-UHFFFAOYSA-N
XLogP3.41
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide 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

3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316515
4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
CID 100627553
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile
CID 91953518
N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide
CID 133288392
6-methoxy-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768369
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 60567884) is N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2c(C#N)cnc3ccc(OC(F)F)cc23)cc1.
What is the InChIKey of N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is JMBFOSUMZIUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-13-2-5-16(6-3-13)30(27,28)26-9-8-24-19-14(11-23)12-25-18-7-4-15(10-17(18)19)29-20(21)22/h2-7,10,12,20,26H,8-9H2,1H3,(H,24,25).
What are the key properties of N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 432.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 60567884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).