3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline

C14H13BrFNO3S — CID 81191731

IUPAC3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
SMILESCOc1ccc(Br)c(CS(=O)(=O)c2cc(N)cc(F)c2)c1
InChIInChI=1S/C14H13BrFNO3S/c1-20-12-2-3-14(15)9(4-12)8-21(18,19)13-6-10(16)5-11(17)7-13/h2-7H,8,17H2,1H3
InChIKeyGIODYUYWZVDPOX-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.15
Rot. Bonds4

About 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline

3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline (PubChem CID 81191731) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
PubChem CID81191731
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
SMILESCOc1ccc(Br)c(CS(=O)(=O)c2cc(N)cc(F)c2)c1
InChIInChI=1S/C14H13BrFNO3S/c1-20-12-2-3-14(15)9(4-12)8-21(18,19)13-6-10(16)5-11(17)7-13/h2-7H,8,17H2,1H3
InChIKeyGIODYUYWZVDPOX-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-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
CID 115980924
3-fluoro-5-(methoxymethylsulfonyl)aniline
CID 81183461
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
1-(2-bromo-5-methoxyphenyl)-2-(4-fluorophenyl)propan-2-amine
CID 65327715
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
CID 81184049
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651611
1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
CID 119051555
4-[(2-bromo-5-methoxyphenyl)methoxy]-2-fluoroaniline
CID 65322368

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline (CID 81191731) is 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline is COc1ccc(Br)c(CS(=O)(=O)c2cc(N)cc(F)c2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline?
The InChIKey is GIODYUYWZVDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-20-12-2-3-14(15)9(4-12)8-21(18,19)13-6-10(16)5-11(17)7-13/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline?
3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-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 3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline is sourced from PubChem (CID 81191731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).