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

C23H30F3N3O2S — CID 166008801

IUPACN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide
SMILESCCc1cc(C(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C23H30F3N3O2S/c1-6-16-10-17(23(25)26)11-18(14(2)3)19(16)12-22(30)28-32(27,31)21-8-7-15(9-20(21)24)13-29(4)5/h7-11,14,23H,6,12-13H2,1-5H3,(H2,27,28,30,31)
InChIKeyLYUYVZIEJMEMNT-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.98
Rot. Bonds8

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

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide (PubChem CID 166008801) has the molecular formula C23H30F3N3O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide
PubChem CID166008801
Molecular FormulaC23H30F3N3O2S
Molecular Weight469.57 g/mol
Exact Mass469.20
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide
SMILESCCc1cc(C(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C23H30F3N3O2S/c1-6-16-10-17(23(25)26)11-18(14(2)3)19(16)12-22(30)28-32(27,31)21-8-7-15(9-20(21)24)13-29(4)5/h7-11,14,23H,6,12-13H2,1-5H3,(H2,27,28,30,31)
InChIKeyLYUYVZIEJMEMNT-UHFFFAOYSA-N
XLogP4.98
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[amino-[2-fluoro-4-(2-methylpropyl)phenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358956
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
CID 137459027
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459166
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459040
1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea
CID 167359037
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459322
N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 159393020
4-ethyl-2-fluorobenzenesulfonamide
CID 134317094
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea
CID 146515238
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane
CID 159652747
N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide
CID 153389669
5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
CID 177043028

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide (CID 166008801) is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide is CCc1cc(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-ethyl-6-propan-2-ylphenyl]acetamide?
The InChIKey is LYUYVZIEJMEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2S/c1-6-16-10-17(23(25)26)11-18(14(2)3)19(16)12-22(30)28-32(27,31)21-8-7-15(9-20(21)24)13-29(4)5/h7-11,14,23H,6,12-13H2,1-5H3,(H2,27,28,30,31).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide?
N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 4.98, 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-ethyl-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 166008801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).