N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline

C14H12BrFN2O4S — CID 133405162

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O4S/c1-23(21,22)14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3
InChIKeyPTOWAPXCJDLOJT-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.51
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline

N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133405162) has the molecular formula C14H12BrFN2O4S and a molecular weight of 403.23 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133405162
Molecular FormulaC14H12BrFN2O4S
Molecular Weight403.23 g/mol
Exact Mass401.97
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O4S/c1-23(21,22)14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3
InChIKeyPTOWAPXCJDLOJT-UHFFFAOYSA-N
XLogP3.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 79671646
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline (CID 133405162) is N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is PTOWAPXCJDLOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O4S/c1-23(21,22)14-7-10(3-5-13(14)18(19)20)17-8-9-2-4-11(15)12(16)6-9/h2-7,17H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 403.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133405162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).