N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide

C15H12BrFN2O3S — CID 55595272

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFN2O3S/c1-23-11-3-5-14(19(21)22)12(7-11)15(20)18-8-9-6-10(16)2-4-13(9)17/h2-7H,8H2,1H3,(H,18,20)
InChIKeyYVHIDSMXCZIRNA-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.15
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide

N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55595272) has the molecular formula C15H12BrFN2O3S and a molecular weight of 399.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55595272
Molecular FormulaC15H12BrFN2O3S
Molecular Weight399.24 g/mol
Exact Mass397.97
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFN2O3S/c1-23-11-3-5-14(19(21)22)12(7-11)15(20)18-8-9-6-10(16)2-4-13(9)17/h2-7H,8H2,1H3,(H,18,20)
InChIKeyYVHIDSMXCZIRNA-UHFFFAOYSA-N
XLogP4.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
N-[(5-bromo-2-fluorophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283617
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-difluorobenzamide
CID 62650266
2-amino-4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzamide
CID 79722261
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide (CID 55595272) is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCc2cc(Br)ccc2F)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is YVHIDSMXCZIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O3S/c1-23-11-3-5-14(19(21)22)12(7-11)15(20)18-8-9-6-10(16)2-4-13(9)17/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 399.24 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).