N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

C23H29F2N3O2S — CID 137459129

IUPACN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C23H29F2N3O2S/c1-14(2)18-10-17(24)11-19(16-6-7-16)20(18)12-23(29)27-31(26,30)22-8-5-15(9-21(22)25)13-28(3)4/h5,8-11,14,16H,6-7,12-13H2,1-4H3,(H2,26,27,29,30)
InChIKeyOIMFHYBYGBNOIK-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.50
Rot. Bonds7

About N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (PubChem CID 137459129) has the molecular formula C23H29F2N3O2S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
PubChem CID137459129
Molecular FormulaC23H29F2N3O2S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C23H29F2N3O2S/c1-14(2)18-10-17(24)11-19(16-6-7-16)20(18)12-23(29)27-31(26,30)22-8-5-15(9-21(22)25)13-28(3)4/h5,8-11,14,16H,6-7,12-13H2,1-4H3,(H2,26,27,29,30)
InChIKeyOIMFHYBYGBNOIK-UHFFFAOYSA-N
XLogP4.50
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (CID 137459129) is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is CC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F.
What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The InChIKey is OIMFHYBYGBNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O2S/c1-14(2)18-10-17(24)11-19(16-6-7-16)20(18)12-23(29)27-31(26,30)22-8-5-15(9-21(22)25)13-28(3)4/h5,8-11,14,16H,6-7,12-13H2,1-4H3,(H2,26,27,29,30).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide has a molecular weight of 449.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).