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

C26H22ClN5O3S — CID 59851723

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C26H22ClN5O3S/c27-19-6-11-22-23(15-19)31-24(33)14-18-16-28-26(32-25(18)22)30-20-7-9-21(10-8-20)36(34,35)29-13-12-17-4-2-1-3-5-17/h1-11,15-16,29H,12-14H2,(H,31,33)(H,28,30,32)
InChIKeyZGOLTNZWLWEMOM-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.56
Rot. Bonds7

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

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 59851723) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID59851723
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C26H22ClN5O3S/c27-19-6-11-22-23(15-19)31-24(33)14-18-16-28-26(32-25(18)22)30-20-7-9-21(10-8-20)36(34,35)29-13-12-17-4-2-1-3-5-17/h1-11,15-16,29H,12-14H2,(H,31,33)(H,28,30,32)
InChIKeyZGOLTNZWLWEMOM-UHFFFAOYSA-N
XLogP4.56
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide (CID 59851723) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is ZGOLTNZWLWEMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c27-19-6-11-22-23(15-19)31-24(33)14-18-16-28-26(32-25(18)22)30-20-7-9-21(10-8-20)36(34,35)29-13-12-17-4-2-1-3-5-17/h1-11,15-16,29H,12-14H2,(H,31,33)(H,28,30,32).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 520.01 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 59851723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).