N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide

C27H20N6O2S — CID 171750577

IUPACN-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide
SMILES[C-]#[N+]c1ccc2nccc(Nc3cccc(NS(=O)(=O)c4ccc(Nc5ccncc5)cc4)c3)c2c1
InChIInChI=1S/C27H20N6O2S/c1-28-21-7-10-26-25(18-21)27(13-16-30-26)32-22-3-2-4-23(17-22)33-36(34,35)24-8-5-19(6-9-24)31-20-11-14-29-15-12-20/h2-18,33H,(H,29,31)(H,30,32)
InChIKeyXJNLQVCVKHVQLY-UHFFFAOYSA-N
MW492.56 g/mol
LogP6.47
Rot. Bonds7

About N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide

N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide (PubChem CID 171750577) has the molecular formula C27H20N6O2S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide
PubChem CID171750577
Molecular FormulaC27H20N6O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC NameN-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide
SMILES[C-]#[N+]c1ccc2nccc(Nc3cccc(NS(=O)(=O)c4ccc(Nc5ccncc5)cc4)c3)c2c1
InChIInChI=1S/C27H20N6O2S/c1-28-21-7-10-26-25(18-21)27(13-16-30-26)32-22-3-2-4-23(17-22)33-36(34,35)24-8-5-19(6-9-24)31-20-11-14-29-15-12-20/h2-18,33H,(H,29,31)(H,30,32)
InChIKeyXJNLQVCVKHVQLY-UHFFFAOYSA-N
XLogP6.47
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide 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

N-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide
CID 157043932
N-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3-(pyridin-4-ylamino)benzenesulfonamide
CID 157043714
methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
CID 176585499
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
4-N-pyridin-4-ylquinoline-4,6-diamine
CID 91040633
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
4-[(6-methylsulfonylquinolin-4-yl)amino]phenol
CID 54673836
N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide
CID 169055275
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
4-[(6-chloroquinolin-4-yl)amino]-N-prop-2-enylbenzenesulfonamide
CID 17016636
4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile
CID 170018734

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide (CID 171750577) is N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide is [C-]#[N+]c1ccc2nccc(Nc3cccc(NS(=O)(=O)c4ccc(Nc5ccncc5)cc4)c3)c2c1.
What is the InChIKey of N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide?
The InChIKey is XJNLQVCVKHVQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2S/c1-28-21-7-10-26-25(18-21)27(13-16-30-26)32-22-3-2-4-23(17-22)33-36(34,35)24-8-5-19(6-9-24)31-20-11-14-29-15-12-20/h2-18,33H,(H,29,31)(H,30,32).
What are the key properties of N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide?
N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 171750577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).