3-(cyclopentylsulfonylmethyl)-5-fluoroaniline

C12H16FNO2S — CID 112648355

IUPAC3-(cyclopentylsulfonylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C12H16FNO2S/c13-10-5-9(6-11(14)7-10)8-17(15,16)12-3-1-2-4-12/h5-7,12H,1-4,8,14H2
InChIKeyKJJJPHWLNFASQZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds3

About 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline

3-(cyclopentylsulfonylmethyl)-5-fluoroaniline (PubChem CID 112648355) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(cyclopentylsulfonylmethyl)-5-fluoroaniline
PubChem CID112648355
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-(cyclopentylsulfonylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C12H16FNO2S/c13-10-5-9(6-11(14)7-10)8-17(15,16)12-3-1-2-4-12/h5-7,12H,1-4,8,14H2
InChIKeyKJJJPHWLNFASQZ-UHFFFAOYSA-N
XLogP2.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylsulfonylmethyl)-5-fluoroaniline
CID 112648336
3-cycloheptylsulfonyl-5-fluoroaniline
CID 82934539
3-fluoro-5-[(2-fluorophenyl)sulfonylmethyl]aniline
CID 112648307
[4-(cyclopentylsulfonylmethyl)phenyl]methanol
CID 110004765
3-(butylsulfonylmethyl)-5-fluoroaniline
CID 112648326
[3-(cyclohexylsulfonylmethyl)-4-fluorophenyl]methanamine
CID 64696603
5-(cyclohexylsulfonylmethyl)-2-fluoropyridine
CID 167968231
[1-[(3-amino-5-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 112645998
3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
CID 115980924
3-fluoro-5-(iodomethyl)aniline
CID 90064004
5-bromo-2-(cyclopentylsulfonylmethyl)aniline
CID 114382140
2-(cyclohexylsulfonylmethyl)-4-fluorobenzonitrile
CID 107909308

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline (CID 112648355) is 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline is Nc1cc(F)cc(CS(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline?
The InChIKey is KJJJPHWLNFASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-10-5-9(6-11(14)7-10)8-17(15,16)12-3-1-2-4-12/h5-7,12H,1-4,8,14H2.
What are the key properties of 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline?
3-(cyclopentylsulfonylmethyl)-5-fluoroaniline has a molecular weight of 257.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfonylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112648355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).