4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine

C25H19Cl2N3O2S — CID 139226330

IUPAC4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
SMILESCc1ccc(S(=O)(=O)N2CCc3c(Cl)nc(-c4ccccc4)nc3-c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O2S/c1-16-7-10-19(11-8-16)33(31,32)30-14-13-21-23(20-12-9-18(26)15-22(20)30)28-25(29-24(21)27)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3
InChIKeyRIQQPLHBGQOQEN-UHFFFAOYSA-N
MW496.42 g/mol
LogP6.18
Rot. Bonds3

About 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine

4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine (PubChem CID 139226330) has the molecular formula C25H19Cl2N3O2S and a molecular weight of 496.42 g/mol. Its IUPAC name is 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine.

Molecular Properties

Compound Name4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
PubChem CID139226330
Molecular FormulaC25H19Cl2N3O2S
Molecular Weight496.42 g/mol
Exact Mass495.06
IUPAC Name4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
SMILESCc1ccc(S(=O)(=O)N2CCc3c(Cl)nc(-c4ccccc4)nc3-c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O2S/c1-16-7-10-19(11-8-16)33(31,32)30-14-13-21-23(20-12-9-18(26)15-22(20)30)28-25(29-24(21)27)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3
InChIKeyRIQQPLHBGQOQEN-UHFFFAOYSA-N
XLogP6.18
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine 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

6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine
CID 118099866
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
7-(benzenesulfonyl)-4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
CID 59128311
4-chloro-2-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazoline
CID 10639883
1-(4-methylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 34885089
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
N-(5-chloro-2-phenoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 100766221

Frequently Asked Questions

What is the IUPAC name of 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine?
The IUPAC name of 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine (CID 139226330) is 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine.
What is the SMILES notation for 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine?
The canonical SMILES for 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine is Cc1ccc(S(=O)(=O)N2CCc3c(Cl)nc(-c4ccccc4)nc3-c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine?
The InChIKey is RIQQPLHBGQOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S/c1-16-7-10-19(11-8-16)33(31,32)30-14-13-21-23(20-12-9-18(26)15-22(20)30)28-25(29-24(21)27)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3.
What are the key properties of 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine?
4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine has a molecular weight of 496.42 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine is sourced from PubChem (CID 139226330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).