N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine

C16H16FN3O2S — CID 75435509

IUPACN-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine
SMILESCS(=O)(=O)Cc1ccc(F)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-23(21,22)10-11-6-7-13(17)8-12(11)9-18-16-19-14-4-2-3-5-15(14)20-16/h2-8H,9-10H2,1H3,(H2,18,19,20)
InChIKeyRZJTXHAHCSMBLN-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.86
Rot. Bonds5

About N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine

N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine (PubChem CID 75435509) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine
PubChem CID75435509
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC NameN-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine
SMILESCS(=O)(=O)Cc1ccc(F)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-23(21,22)10-11-6-7-13(17)8-12(11)9-18-16-19-14-4-2-3-5-15(14)20-16/h2-8H,9-10H2,1H3,(H2,18,19,20)
InChIKeyRZJTXHAHCSMBLN-UHFFFAOYSA-N
XLogP2.86
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine (CID 75435509) is N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine is CS(=O)(=O)Cc1ccc(F)cc1CNc1nc2ccccc2[nH]1.
What is the InChIKey of N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine?
The InChIKey is RZJTXHAHCSMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-23(21,22)10-11-6-7-13(17)8-12(11)9-18-16-19-14-4-2-3-5-15(14)20-16/h2-8H,9-10H2,1H3,(H2,18,19,20).
What are the key properties of N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine?
N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine has a molecular weight of 333.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 75435509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).