(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide

C18H16ClFN4O3S — CID 135818655

IUPAC(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)/C(=N/O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C18H16ClFN4O3S/c1-24(2)28(26,27)18(23-25)16-10-21-17(12-5-3-4-6-14(12)20)13-9-11(19)7-8-15(13)22-16/h3-9,25H,10H2,1-2H3/b23-18+
InChIKeyIVCFLIDMOZBQLX-PTGBLXJZSA-N
MW422.87 g/mol
LogP3.08
Rot. Bonds3

About (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide

(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide (PubChem CID 135818655) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide
PubChem CID135818655
Molecular FormulaC18H16ClFN4O3S
Molecular Weight422.87 g/mol
Exact Mass422.06
IUPAC Name(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)/C(=N/O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C18H16ClFN4O3S/c1-24(2)28(26,27)18(23-25)16-10-21-17(12-5-3-4-6-14(12)20)13-9-11(19)7-8-15(13)22-16/h3-9,25H,10H2,1-2H3/b23-18+
InChIKeyIVCFLIDMOZBQLX-PTGBLXJZSA-N
XLogP3.08
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 15499284
1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-(dimethylsulfamoyl)-N-methylmethanimine oxide
CID 21767123
(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methoxyimino-N,N-dimethylmethanesulfonamide
CID 21794483
2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
CID 12947063
N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine
CID 57005308
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
CID 135746731
(NE)-N-[1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]ethylidene]hydroxylamine
CID 136085644
7-chloro-5-(2-fluorophenyl)-N'-hydroxy-3H-1,4-benzodiazepine-2-carboximidamide
CID 136440771
7-Chloro-5-(2-fluorophenyl)-2-(1-nitrosoethylidene)-2,3-dihydro-1H-benzo[e][1,4]diazepine
CID 136498021
(S)-N-[(2-amino-5-chlorophenyl)-(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163788987
(1Z)-1-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-N,N-dimethylmethanesulfonamide
CID 21767114

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide?
The IUPAC name of (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide (CID 135818655) is (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide?
The canonical SMILES for (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)/C(=N/O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide?
The InChIKey is IVCFLIDMOZBQLX-PTGBLXJZSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-24(2)28(26,27)18(23-25)16-10-21-17(12-5-3-4-6-14(12)20)13-9-11(19)7-8-15(13)22-16/h3-9,25H,10H2,1-2H3/b23-18+.
What are the key properties of (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide?
(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide has a molecular weight of 422.87 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 135818655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).