(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide

C16H25FN2O2S — CID 177256933

IUPAC(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide
SMILESC[C@H](CC(C)(C)S(N)=O)c1cc(F)cc2c1O[C@@](C)(CN)C2
InChIInChI=1S/C16H25FN2O2S/c1-10(7-15(2,3)22(19)20)13-6-12(17)5-11-8-16(4,9-18)21-14(11)13/h5-6,10H,7-9,18-19H2,1-4H3/t10-,16-,22?/m1/s1
InChIKeyPXVKQIFOMQQGFK-YMOVLHFUSA-N
MW328.45 g/mol
LogP2.37
Rot. Bonds5

About (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide

(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide (PubChem CID 177256933) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide
PubChem CID177256933
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide
SMILESC[C@H](CC(C)(C)S(N)=O)c1cc(F)cc2c1O[C@@](C)(CN)C2
InChIInChI=1S/C16H25FN2O2S/c1-10(7-15(2,3)22(19)20)13-6-12(17)5-11-8-16(4,9-18)21-14(11)13/h5-6,10H,7-9,18-19H2,1-4H3/t10-,16-,22?/m1/s1
InChIKeyPXVKQIFOMQQGFK-YMOVLHFUSA-N
XLogP2.37
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide?
The IUPAC name of (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide (CID 177256933) is (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide is C[C@H](CC(C)(C)S(N)=O)c1cc(F)cc2c1O[C@@](C)(CN)C2.
What is the InChIKey of (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide?
The InChIKey is PXVKQIFOMQQGFK-YMOVLHFUSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-10(7-15(2,3)22(19)20)13-6-12(17)5-11-8-16(4,9-18)21-14(11)13/h5-6,10H,7-9,18-19H2,1-4H3/t10-,16-,22?/m1/s1.
What are the key properties of (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide?
(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide has a molecular weight of 328.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 177256933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).