1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine

C13H18FN3O2S — CID 62377585

IUPAC1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCCn1c(C(N)CCS(C)(=O)=O)nc2ccc(F)cc21
InChIInChI=1S/C13H18FN3O2S/c1-3-17-12-8-9(14)4-5-11(12)16-13(17)10(15)6-7-20(2,18)19/h4-5,8,10H,3,6-7,15H2,1-2H3
InChIKeyFBXIRELUCWQYEW-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.63
Rot. Bonds5

About 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine

1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 62377585) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
PubChem CID62377585
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
SMILESCCn1c(C(N)CCS(C)(=O)=O)nc2ccc(F)cc21
InChIInChI=1S/C13H18FN3O2S/c1-3-17-12-8-9(14)4-5-11(12)16-13(17)10(15)6-7-20(2,18)19/h4-5,8,10H,3,6-7,15H2,1-2H3
InChIKeyFBXIRELUCWQYEW-UHFFFAOYSA-N
XLogP1.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine (CID 62377585) is 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine is CCn1c(C(N)CCS(C)(=O)=O)nc2ccc(F)cc21.
What is the InChIKey of 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is FBXIRELUCWQYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-3-17-12-8-9(14)4-5-11(12)16-13(17)10(15)6-7-20(2,18)19/h4-5,8,10H,3,6-7,15H2,1-2H3.
What are the key properties of 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine?
1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 299.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-6-fluorobenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 62377585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).