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

C26H25F2N3O4S — CID 2160167

IUPACN,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H25F2N3O4S/c1-3-30(4-2)36(34,35)21-12-7-18(8-13-21)26(33)31-16-24(32)29-23-14-11-20(28)15-22(23)25(31)17-5-9-19(27)10-6-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyQBPARHVTVUPFJP-VWLOTQADSA-N
MW513.57 g/mol
LogP4.18
Rot. Bonds6

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

N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide (PubChem CID 2160167) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
PubChem CID2160167
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC NameN,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H25F2N3O4S/c1-3-30(4-2)36(34,35)21-12-7-18(8-13-21)26(33)31-16-24(32)29-23-14-11-20(28)15-22(23)25(31)17-5-9-19(27)10-6-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyQBPARHVTVUPFJP-VWLOTQADSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
CID 2160165
4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2159799
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160203
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 166353302
4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4571092
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide (CID 2160167) is N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The InChIKey is QBPARHVTVUPFJP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-3-30(4-2)36(34,35)21-12-7-18(8-13-21)26(33)31-16-24(32)29-23-14-11-20(28)15-22(23)25(31)17-5-9-19(27)10-6-17/h5-15,25H,3-4,16H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide has a molecular weight of 513.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 2160167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).