3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline

C14H13BrFNO3S — CID 102880035

IUPAC3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c1-20-11-4-2-9(13(16)7-11)8-21(18,19)14-5-3-10(17)6-12(14)15/h2-7H,8,17H2,1H3
InChIKeyQUFLSEODINOHMT-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.15
Rot. Bonds4

About 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline

3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline (PubChem CID 102880035) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
PubChem CID102880035
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c1-20-11-4-2-9(13(16)7-11)8-21(18,19)14-5-3-10(17)6-12(14)15/h2-7H,8,17H2,1H3
InChIKeyQUFLSEODINOHMT-UHFFFAOYSA-N
XLogP3.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102878450
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]pyridin-3-amine
CID 102878458
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
CID 81191731
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
CID 64768886
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline
CID 106273406

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline (CID 102880035) is 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline is COc1ccc(CS(=O)(=O)c2ccc(N)cc2Br)c(F)c1.
What is the InChIKey of 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline?
The InChIKey is QUFLSEODINOHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-20-11-4-2-9(13(16)7-11)8-21(18,19)14-5-3-10(17)6-12(14)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline?
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline has a molecular weight of 374.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 102880035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).