N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline

C14H12BrClFNO2S — CID 43682144

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H12BrClFNO2S/c1-21(19,20)10-3-4-12(16)14(7-10)18-8-9-2-5-13(17)11(15)6-9/h2-7,18H,8H2,1H3
InChIKeyFIZNZMBQDGNZTO-UHFFFAOYSA-N
MW392.68 g/mol
LogP4.26
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline (PubChem CID 43682144) has the molecular formula C14H12BrClFNO2S and a molecular weight of 392.68 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
PubChem CID43682144
Molecular FormulaC14H12BrClFNO2S
Molecular Weight392.68 g/mol
Exact Mass390.94
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H12BrClFNO2S/c1-21(19,20)10-3-4-12(16)14(7-10)18-8-9-2-5-13(17)11(15)6-9/h2-7,18H,8H2,1H3
InChIKeyFIZNZMBQDGNZTO-UHFFFAOYSA-N
XLogP4.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 60519715
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline (CID 43682144) is N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline?
The InChIKey is FIZNZMBQDGNZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO2S/c1-21(19,20)10-3-4-12(16)14(7-10)18-8-9-2-5-13(17)11(15)6-9/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline has a molecular weight of 392.68 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline is sourced from PubChem (CID 43682144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).