4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline

C14H13BrFNO3S — CID 81184857

IUPAC4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c1-20-13-4-2-9(6-11(13)15)8-21(18,19)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3
InChIKeyOGJUNLDOCUMPDQ-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.15
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline

4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline (PubChem CID 81184857) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
PubChem CID81184857
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c1-20-13-4-2-9(6-11(13)15)8-21(18,19)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3
InChIKeyOGJUNLDOCUMPDQ-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

3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline (CID 81184857) is 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline is COc1ccc(CS(=O)(=O)c2ccc(N)cc2F)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline?
The InChIKey is OGJUNLDOCUMPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-20-13-4-2-9(6-11(13)15)8-21(18,19)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline?
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline 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 4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline is sourced from PubChem (CID 81184857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).