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

C21H21N5O4S — CID 59852007

IUPACN-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C21H21N5O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-21-22-13-14-12-19(27)25-18-5-3-2-4-17(18)20(14)26-21/h2-9,13,23H,10-12H2,1H3,(H,25,27)(H,22,24,26)
InChIKeyLTGJSPJQIWJFCB-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.31
Rot. Bonds7

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

N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 59852007) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID59852007
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C21H21N5O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-21-22-13-14-12-19(27)25-18-5-3-2-4-17(18)20(14)26-21/h2-9,13,23H,10-12H2,1H3,(H,25,27)(H,22,24,26)
InChIKeyLTGJSPJQIWJFCB-UHFFFAOYSA-N
XLogP2.31
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
CID 59851723
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
CID 59851572
N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
CID 59851916
N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851214
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 58146073
2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851856
N,N,4-trimethyl-3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852366

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 59852007) is N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is LTGJSPJQIWJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-21-22-13-14-12-19(27)25-18-5-3-2-4-17(18)20(14)26-21/h2-9,13,23H,10-12H2,1H3,(H,25,27)(H,22,24,26).
What are the key properties of N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 59852007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).