4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide

C26H25Br2N3O4S — CID 166353302

IUPAC4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2)c1
InChIInChI=1S/C26H25Br2N3O4S/c1-3-30(4-2)36(34,35)19-11-12-22(28)20(15-19)26(33)31-16-24(32)29-23-13-10-18(27)14-21(23)25(31)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32)
InChIKeyASGPDBQXBSXKGZ-UHFFFAOYSA-N
MW635.38 g/mol
LogP5.43
Rot. Bonds6

About 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide

4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide (PubChem CID 166353302) has the molecular formula C26H25Br2N3O4S and a molecular weight of 635.38 g/mol. Its IUPAC name is 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
PubChem CID166353302
Molecular FormulaC26H25Br2N3O4S
Molecular Weight635.38 g/mol
Exact Mass632.99
IUPAC Name4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2)c1
InChIInChI=1S/C26H25Br2N3O4S/c1-3-30(4-2)36(34,35)19-11-12-22(28)20(15-19)26(33)31-16-24(32)29-23-13-10-18(27)14-21(23)25(31)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32)
InChIKeyASGPDBQXBSXKGZ-UHFFFAOYSA-N
XLogP5.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide (CID 166353302) is 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccccc2)c1.
What is the InChIKey of 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is ASGPDBQXBSXKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2N3O4S/c1-3-30(4-2)36(34,35)19-11-12-22(28)20(15-19)26(33)31-16-24(32)29-23-13-10-18(27)14-21(23)25(31)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32).
What are the key properties of 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide?
4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 635.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 166353302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).