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

C15H13BrN2O3S — CID 112790080

IUPACN-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3S/c1-9-7-11(16)4-5-12(9)17-15(19)10-3-6-14(22-2)13(8-10)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyCUYKSSBIFQLKOV-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.64
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 112790080) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
PubChem CID112790080
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC NameN-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3S/c1-9-7-11(16)4-5-12(9)17-15(19)10-3-6-14(22-2)13(8-10)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyCUYKSSBIFQLKOV-UHFFFAOYSA-N
XLogP4.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.64
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-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
CID 62681982
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 26200107
N-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide (CID 112790080) is N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is CUYKSSBIFQLKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-9-7-11(16)4-5-12(9)17-15(19)10-3-6-14(22-2)13(8-10)18(20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide?
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 381.25 g/mol, XLogP of 4.64, 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-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 112790080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).