2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline

C13H16FN3O2S — CID 4159370

IUPAC2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-20(18,19)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyZJIWNQXNAVATHJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.93
Rot. Bonds6

About 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline

2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline (PubChem CID 4159370) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline
PubChem CID4159370
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-20(18,19)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyZJIWNQXNAVATHJ-UHFFFAOYSA-N
XLogP1.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)-2-pyrimidinamine
CID 16747683
3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(methylsulfanyl)phenyl]thiourea
CID 6539187
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 5213583
N-(4-(3-(dimethylamino)propylsulfonyl)phenyl)-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-amine
CID 24884776
4-(1,2-dimethyl-1H-imidazol-5-yl)-N-(4-(3-(dimethylamino)propylsulfonyl)phenyl)pyrimidin-2-amine
CID 44589040
N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline
CID 59728210
1-[3-(Dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
CID 3968679
N-(1H-imidazol-5-ylmethyl)-2-methylsulfonylaniline
CID 44343251
4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(propylsulfonyl)phenyl)pyrimidin-2-amine
CID 44588964
4-(1-ethyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine
CID 44589041
1-(4-fluorophenyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazine
CID 2812668
1-methyl-N-[3-(methylsulfanyl)phenyl]-1H-imidazole-4-sulfonamide
CID 20958612

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline?
The IUPAC name of 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline (CID 4159370) is 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline.
What is the SMILES notation for 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline?
The canonical SMILES for 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCCCn2ccnc2)c(F)c1.
What is the InChIKey of 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline?
The InChIKey is ZJIWNQXNAVATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-20(18,19)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3.
What are the key properties of 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline?
2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline has a molecular weight of 297.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylaniline is sourced from PubChem (CID 4159370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).