N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide

C20H20N4O4S — CID 44754453

IUPACN-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nc3ccc(OC)cc3cc2C#N)cc1
InChIInChI=1S/C20H20N4O4S/c1-27-16-3-6-18(7-4-16)29(25,26)23-10-9-22-20-15(13-21)11-14-12-17(28-2)5-8-19(14)24-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyGBHAXVUOSWOPPI-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide

N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 44754453) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
PubChem CID44754453
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nc3ccc(OC)cc3cc2C#N)cc1
InChIInChI=1S/C20H20N4O4S/c1-27-16-3-6-18(7-4-16)29(25,26)23-10-9-22-20-15(13-21)11-14-12-17(28-2)5-8-19(14)24-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)
InChIKeyGBHAXVUOSWOPPI-UHFFFAOYSA-N
XLogP2.51
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide (CID 44754453) is N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2nc3ccc(OC)cc3cc2C#N)cc1.
What is the InChIKey of N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is GBHAXVUOSWOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-27-16-3-6-18(7-4-16)29(25,26)23-10-9-22-20-15(13-21)11-14-12-17(28-2)5-8-19(14)24-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 44754453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).