[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

C18H18FN3O2S — CID 66651569

IUPAC[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4[nH]cnc34)ccc21
InChIInChI=1S/C18H18FN3O2S/c19-13-7-16-18(22-10-21-16)17(8-13)25(23,24)14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22)
InChIKeyGEGRUTUYLJXAAU-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.91
Rot. Bonds3

About [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (PubChem CID 66651569) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.

Molecular Properties

Compound Name[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
PubChem CID66651569
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4[nH]cnc34)ccc21
InChIInChI=1S/C18H18FN3O2S/c19-13-7-16-18(22-10-21-16)17(8-13)25(23,24)14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22)
InChIKeyGEGRUTUYLJXAAU-UHFFFAOYSA-N
XLogP2.91
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The IUPAC name of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (CID 66651569) is [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.
What is the SMILES notation for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The canonical SMILES for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is NCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4[nH]cnc34)ccc21.
What is the InChIKey of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The InChIKey is GEGRUTUYLJXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-13-7-16-18(22-10-21-16)17(8-13)25(23,24)14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22).
What are the key properties of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine has a molecular weight of 359.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is sourced from PubChem (CID 66651569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).