4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide

C26H23ClN6O3S — CID 59851909

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C26H23ClN6O3S/c1-2-33(16-17-9-11-28-12-10-17)37(35,36)21-6-4-20(5-7-21)30-26-29-15-18-13-24(34)31-23-14-19(27)3-8-22(23)25(18)32-26/h3-12,14-15H,2,13,16H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyMFPDNQSMZIQMNX-UHFFFAOYSA-N
MW535.03 g/mol
LogP4.64
Rot. Bonds7

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 59851909) has the molecular formula C26H23ClN6O3S and a molecular weight of 535.03 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID59851909
Molecular FormulaC26H23ClN6O3S
Molecular Weight535.03 g/mol
Exact Mass534.12
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C26H23ClN6O3S/c1-2-33(16-17-9-11-28-12-10-17)37(35,36)21-6-4-20(5-7-21)30-26-29-15-18-13-24(34)31-23-14-19(27)3-8-22(23)25(18)32-26/h3-12,14-15H,2,13,16H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyMFPDNQSMZIQMNX-UHFFFAOYSA-N
XLogP4.64
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 59851909) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide is CCN(Cc1ccncc1)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is MFPDNQSMZIQMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3S/c1-2-33(16-17-9-11-28-12-10-17)37(35,36)21-6-4-20(5-7-21)30-26-29-15-18-13-24(34)31-23-14-19(27)3-8-22(23)25(18)32-26/h3-12,14-15H,2,13,16H2,1H3,(H,31,34)(H,29,30,32).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 535.03 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 59851909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).