4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide

C24H19N5O3S — CID 59851837

IUPAC4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C24H19N5O3S/c30-22-14-16-15-25-24(28-23(16)20-8-4-5-9-21(20)27-22)26-17-10-12-19(13-11-17)33(31,32)29-18-6-2-1-3-7-18/h1-13,15,29H,14H2,(H,27,30)(H,25,26,28)
InChIKeyWXFIWIKKUPCUDM-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.18
Rot. Bonds5

About 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide

4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide (PubChem CID 59851837) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
PubChem CID59851837
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C24H19N5O3S/c30-22-14-16-15-25-24(28-23(16)20-8-4-5-9-21(20)27-22)26-17-10-12-19(13-11-17)33(31,32)29-18-6-2-1-3-7-18/h1-13,15,29H,14H2,(H,27,30)(H,25,26,28)
InChIKeyWXFIWIKKUPCUDM-UHFFFAOYSA-N
XLogP4.18
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide (CID 59851837) is 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2-c2ccccc2N1.
What is the InChIKey of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide?
The InChIKey is WXFIWIKKUPCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c30-22-14-16-15-25-24(28-23(16)20-8-4-5-9-21(20)27-22)26-17-10-12-19(13-11-17)33(31,32)29-18-6-2-1-3-7-18/h1-13,15,29H,14H2,(H,27,30)(H,25,26,28).
What are the key properties of 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide?
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide has a molecular weight of 457.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 59851837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).