N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide

C24H32F3N3O2S — CID 137459089

IUPACN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C24H32F3N3O2S/c1-14(2)18-10-17(24(26)27)11-19(15(3)4)20(18)12-23(31)29-33(28,32)22-8-7-16(9-21(22)25)13-30(5)6/h7-11,14-15,24H,12-13H2,1-6H3,(H2,28,29,31,32)
InChIKeyLWIMOXZGZZLJNM-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.54
Rot. Bonds8

About N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459089) has the molecular formula C24H32F3N3O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459089
Molecular FormulaC24H32F3N3O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C24H32F3N3O2S/c1-14(2)18-10-17(24(26)27)11-19(15(3)4)20(18)12-23(31)29-33(28,32)22-8-7-16(9-21(22)25)13-30(5)6/h7-11,14-15,24H,12-13H2,1-6H3,(H2,28,29,31,32)
InChIKeyLWIMOXZGZZLJNM-UHFFFAOYSA-N
XLogP5.54
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.54
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-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459089) is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(C(F)F)cc(C(C)C)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-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is LWIMOXZGZZLJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2S/c1-14(2)18-10-17(24(26)27)11-19(15(3)4)20(18)12-23(31)29-33(28,32)22-8-7-16(9-21(22)25)13-30(5)6/h7-11,14-15,24H,12-13H2,1-6H3,(H2,28,29,31,32).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 5.54, 8 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-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).