3-cycloheptylsulfonyl-5-fluoroaniline

C13H18FNO2S — CID 82934539

IUPAC3-cycloheptylsulfonyl-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)C2CCCCCC2)c1
InChIInChI=1S/C13H18FNO2S/c14-10-7-11(15)9-13(8-10)18(16,17)12-5-3-1-2-4-6-12/h7-9,12H,1-6,15H2
InChIKeyITNYUQQNAOZVJT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.90
Rot. Bonds2

About 3-cycloheptylsulfonyl-5-fluoroaniline

3-cycloheptylsulfonyl-5-fluoroaniline (PubChem CID 82934539) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-cycloheptylsulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name3-cycloheptylsulfonyl-5-fluoroaniline
PubChem CID82934539
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-cycloheptylsulfonyl-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)C2CCCCCC2)c1
InChIInChI=1S/C13H18FNO2S/c14-10-7-11(15)9-13(8-10)18(16,17)12-5-3-1-2-4-6-12/h7-9,12H,1-6,15H2
InChIKeyITNYUQQNAOZVJT-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.90
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 3-cycloheptylsulfonyl-5-fluoroaniline?
The IUPAC name of 3-cycloheptylsulfonyl-5-fluoroaniline (CID 82934539) is 3-cycloheptylsulfonyl-5-fluoroaniline.
What is the SMILES notation for 3-cycloheptylsulfonyl-5-fluoroaniline?
The canonical SMILES for 3-cycloheptylsulfonyl-5-fluoroaniline is Nc1cc(F)cc(S(=O)(=O)C2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptylsulfonyl-5-fluoroaniline?
The InChIKey is ITNYUQQNAOZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c14-10-7-11(15)9-13(8-10)18(16,17)12-5-3-1-2-4-6-12/h7-9,12H,1-6,15H2.
What are the key properties of 3-cycloheptylsulfonyl-5-fluoroaniline?
3-cycloheptylsulfonyl-5-fluoroaniline has a molecular weight of 271.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylsulfonyl-5-fluoroaniline is sourced from PubChem (CID 82934539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).