1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine

C12H16FN3O2S — CID 54919691

IUPAC1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCn1c(C(N)CCS(C)(=O)=O)nc2cc(F)ccc21
InChIInChI=1S/C12H16FN3O2S/c1-16-11-4-3-8(13)7-10(11)15-12(16)9(14)5-6-19(2,17)18/h3-4,7,9H,5-6,14H2,1-2H3
InChIKeyGZHSXAWHAARDIC-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.15
Rot. Bonds4

About 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine

1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 54919691) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
PubChem CID54919691
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCn1c(C(N)CCS(C)(=O)=O)nc2cc(F)ccc21
InChIInChI=1S/C12H16FN3O2S/c1-16-11-4-3-8(13)7-10(11)15-12(16)9(14)5-6-19(2,17)18/h3-4,7,9H,5-6,14H2,1-2H3
InChIKeyGZHSXAWHAARDIC-UHFFFAOYSA-N
XLogP1.15
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine (CID 54919691) is 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine is Cn1c(C(N)CCS(C)(=O)=O)nc2cc(F)ccc21.
What is the InChIKey of 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is GZHSXAWHAARDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-16-11-4-3-8(13)7-10(11)15-12(16)9(14)5-6-19(2,17)18/h3-4,7,9H,5-6,14H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 285.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54919691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).