4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide

C24H21BrFN3O4S — CID 2159799

IUPAC4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21BrFN3O4S/c1-28(2)34(32,33)19-10-5-16(6-11-19)24(31)29-14-22(30)27-21-12-7-17(25)13-20(21)23(29)15-3-8-18(26)9-4-15/h3-13,23H,14H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyTWSPVNUEYCRERL-QHCPKHFHSA-N
MW546.42 g/mol
LogP4.02
Rot. Bonds4

About 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2159799) has the molecular formula C24H21BrFN3O4S and a molecular weight of 546.42 g/mol. Its IUPAC name is 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2159799
Molecular FormulaC24H21BrFN3O4S
Molecular Weight546.42 g/mol
Exact Mass545.04
IUPAC Name4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21BrFN3O4S/c1-28(2)34(32,33)19-10-5-16(6-11-19)24(31)29-14-22(30)27-21-12-7-17(25)13-20(21)23(29)15-3-8-18(26)9-4-15/h3-13,23H,14H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyTWSPVNUEYCRERL-QHCPKHFHSA-N
XLogP4.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
CID 2160167
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
4-[(5R)-7-chloro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 6990444
7-bromo-5-(4-fluorophenyl)-4-(4-methyl-3-nitrobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4173457
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
CID 2160165
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080772
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 2159799) is 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is TWSPVNUEYCRERL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrFN3O4S/c1-28(2)34(32,33)19-10-5-16(6-11-19)24(31)29-14-22(30)27-21-12-7-17(25)13-20(21)23(29)15-3-8-18(26)9-4-15/h3-13,23H,14H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 546.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2159799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).