3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline

C20H25FN2O3S — CID 134186951

IUPAC3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline
SMILESCCCC[C@@H](CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N)c1
InChIInChI=1S/C20H25FN2O3S/c1-2-3-5-16(13-23-24)14-27(25,26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(22)11-15/h4,6-9,11-12,16H,2-3,5,10,13-14,22H2,1H3/t16-/m0/s1
InChIKeyOPPLJMITRMSGPF-INIZCTEOSA-N
MW392.50 g/mol
LogP4.35
Rot. Bonds10

About 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline

3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline (PubChem CID 134186951) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline.

Molecular Properties

Compound Name3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline
PubChem CID134186951
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline
SMILESCCCC[C@@H](CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N)c1
InChIInChI=1S/C20H25FN2O3S/c1-2-3-5-16(13-23-24)14-27(25,26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(22)11-15/h4,6-9,11-12,16H,2-3,5,10,13-14,22H2,1H3/t16-/m0/s1
InChIKeyOPPLJMITRMSGPF-INIZCTEOSA-N
XLogP4.35
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline?
The IUPAC name of 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline (CID 134186951) is 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline.
What is the SMILES notation for 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline?
The canonical SMILES for 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline is CCCC[C@@H](CN=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(N)c1.
What is the InChIKey of 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline?
The InChIKey is OPPLJMITRMSGPF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-2-3-5-16(13-23-24)14-27(25,26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(22)11-15/h4,6-9,11-12,16H,2-3,5,10,13-14,22H2,1H3/t16-/m0/s1.
What are the key properties of 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline?
3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline has a molecular weight of 392.50 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline is sourced from PubChem (CID 134186951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).