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

C26H26FN3O4S — CID 2160165

IUPACN,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-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]2c2ccccc2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-3-29(4-2)35(33,34)21-13-10-19(11-14-21)26(32)30-17-24(31)28-23-15-12-20(27)16-22(23)25(30)18-8-6-5-7-9-18/h5-16,25H,3-4,17H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyYDOTZCUYVHPFBF-VWLOTQADSA-N
MW495.58 g/mol
LogP4.04
Rot. Bonds6

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

N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide (PubChem CID 2160165) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
PubChem CID2160165
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-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]2c2ccccc2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-3-29(4-2)35(33,34)21-13-10-19(11-14-21)26(32)30-17-24(31)28-23-15-12-20(27)16-22(23)25(30)18-8-6-5-7-9-18/h5-16,25H,3-4,17H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyYDOTZCUYVHPFBF-VWLOTQADSA-N
XLogP4.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
CID 2160167
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4571092
4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 166353302
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
4-[(5R)-7-chloro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 6990444
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
4-[(5S)-7-bromo-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2159799
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide (CID 2160165) is N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-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]2c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
The InChIKey is YDOTZCUYVHPFBF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-3-29(4-2)35(33,34)21-13-10-19(11-14-21)26(32)30-17-24(31)28-23-15-12-20(27)16-22(23)25(30)18-8-6-5-7-9-18/h5-16,25H,3-4,17H2,1-2H3,(H,28,31)/t25-/m0/s1.
What are the key properties of N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[(5S)-7-fluoro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide has a molecular weight of 495.58 g/mol, XLogP of 4.04, 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-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 2160165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).