N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid

C17H21F3N4O5S — CID 167745317

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc(C)c2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O3S.C2HF3O2/c1-11-12(2)19(10-17-11)14-6-4-13(5-7-14)18-15(20)8-9-23(21,22)16-3;3-2(4,5)1(6)7/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyGWUADFWGZGRPKA-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.00
Rot. Bonds6

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167745317) has the molecular formula C17H21F3N4O5S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID167745317
Molecular FormulaC17H21F3N4O5S
Molecular Weight450.44 g/mol
Exact Mass450.12
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc(C)c2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O3S.C2HF3O2/c1-11-12(2)19(10-17-11)14-6-4-13(5-7-14)18-15(20)8-9-23(21,22)16-3;3-2(4,5)1(6)7/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyGWUADFWGZGRPKA-UHFFFAOYSA-N
XLogP2.00
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 167866582
3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166299122
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327065
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,5-dimethylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166215437
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166326972
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166215592
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]-4-methylpentanamide
CID 166215906
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166326962
2-acetamido-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 166215851
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-N',N'-dimethylpropanediamide
CID 166215428
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]propanamide
CID 166215458

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid (CID 167745317) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc(C)c2C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GWUADFWGZGRPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S.C2HF3O2/c1-11-12(2)19(10-17-11)14-6-4-13(5-7-14)18-15(20)8-9-23(21,22)16-3;3-2(4,5)1(6)7/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167745317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).