4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide

C23H24ClN5O3S — CID 59851572

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-14(2)9-10-26-33(31,32)18-6-4-17(5-7-18)27-23-25-13-15-11-21(30)28-20-12-16(24)3-8-19(20)22(15)29-23/h3-8,12-14,26H,9-11H2,1-2H3,(H,28,30)(H,25,27,29)
InChIKeyYXLZGRSNQPALEJ-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.36
Rot. Bonds7

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 59851572) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID59851572
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-14(2)9-10-26-33(31,32)18-6-4-17(5-7-18)27-23-25-13-15-11-21(30)28-20-12-16(24)3-8-19(20)22(15)29-23/h3-8,12-14,26H,9-11H2,1-2H3,(H,28,30)(H,25,27,29)
InChIKeyYXLZGRSNQPALEJ-UHFFFAOYSA-N
XLogP4.36
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
CID 59851916
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
CID 59851723
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 58146073
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 59851944
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 143213907
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207
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
2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851451
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(5-methyl-1H-imidazol-2-yl)methyl]benzamide
CID 59851029
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 59852173

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-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide (CID 59851572) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCNS(=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-(3-methylbutyl)benzenesulfonamide?
The InChIKey is YXLZGRSNQPALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-14(2)9-10-26-33(31,32)18-6-4-17(5-7-18)27-23-25-13-15-11-21(30)28-20-12-16(24)3-8-19(20)22(15)29-23/h3-8,12-14,26H,9-11H2,1-2H3,(H,28,30)(H,25,27,29).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 486.00 g/mol, XLogP of 4.36, 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-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 59851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).