5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline

C16H18FNO2S — CID 81186026

IUPAC5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline
SMILESCC(C)c1ccc(CS(=O)(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNO2S/c1-11(2)13-5-3-12(4-6-13)10-21(19,20)16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyCSKWSISFTCBCNX-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.51
Rot. Bonds4

About 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline

5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline (PubChem CID 81186026) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline
PubChem CID81186026
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline
SMILESCC(C)c1ccc(CS(=O)(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNO2S/c1-11(2)13-5-3-12(4-6-13)10-21(19,20)16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyCSKWSISFTCBCNX-UHFFFAOYSA-N
XLogP3.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline (CID 81186026) is 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline is CC(C)c1ccc(CS(=O)(=O)c2ccc(F)cc2N)cc1.
What is the InChIKey of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline?
The InChIKey is CSKWSISFTCBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-11(2)13-5-3-12(4-6-13)10-21(19,20)16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline?
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline has a molecular weight of 307.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81186026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).