N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide

C14H10BrFN2O3S — CID 7771079

IUPACN-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrFN2O3S/c1-22-13-5-2-8(6-12(13)18(20)21)14(19)17-11-4-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,19)
InChIKeyVDCGPZJGGRZGON-UHFFFAOYSA-N
MW385.21 g/mol
LogP4.47
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide

N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 7771079) has the molecular formula C14H10BrFN2O3S and a molecular weight of 385.21 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID7771079
Molecular FormulaC14H10BrFN2O3S
Molecular Weight385.21 g/mol
Exact Mass383.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrFN2O3S/c1-22-13-5-2-8(6-12(13)18(20)21)14(19)17-11-4-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,19)
InChIKeyVDCGPZJGGRZGON-UHFFFAOYSA-N
XLogP4.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.47
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-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
CID 62681982
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-(4-bromo-2-fluorophenyl)-2-chloro-6-nitrobenzamide
CID 63658381
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112837543

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 7771079) is N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is VDCGPZJGGRZGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3S/c1-22-13-5-2-8(6-12(13)18(20)21)14(19)17-11-4-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 385.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 7771079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).