3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H30F3N5O4S — CID 173488784

IUPAC3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C(NC(c1cccc(C(F)(F)F)c1)C(C)(C)C)C(=NS(N)(=O)=O)Nc1cccc(C(=O)N(C)C)c1O
InChIInChI=1S/C24H30F3N5O4S/c1-14(29-20(23(2,3)4)15-9-7-10-16(13-15)24(25,26)27)21(31-37(28,35)36)30-18-12-8-11-17(19(18)33)22(34)32(5)6/h7-13,20,29,33H,1H2,2-6H3,(H,30,31)(H2,28,35,36)
InChIKeyOWJGOYOOSWWJJI-UHFFFAOYSA-N
MW541.60 g/mol
LogP4.02
Rot. Bonds7

About 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 173488784) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID173488784
Molecular FormulaC24H30F3N5O4S
Molecular Weight541.60 g/mol
Exact Mass541.20
IUPAC Name3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C(NC(c1cccc(C(F)(F)F)c1)C(C)(C)C)C(=NS(N)(=O)=O)Nc1cccc(C(=O)N(C)C)c1O
InChIInChI=1S/C24H30F3N5O4S/c1-14(29-20(23(2,3)4)15-9-7-10-16(13-15)24(25,26)27)21(31-37(28,35)36)30-18-12-8-11-17(19(18)33)22(34)32(5)6/h7-13,20,29,33H,1H2,2-6H3,(H,30,31)(H2,28,35,36)
InChIKeyOWJGOYOOSWWJJI-UHFFFAOYSA-N
XLogP4.02
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 173488784) is 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide is C=C(NC(c1cccc(C(F)(F)F)c1)C(C)(C)C)C(=NS(N)(=O)=O)Nc1cccc(C(=O)N(C)C)c1O.
What is the InChIKey of 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is OWJGOYOOSWWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-14(29-20(23(2,3)4)15-9-7-10-16(13-15)24(25,26)27)21(31-37(28,35)36)30-18-12-8-11-17(19(18)33)22(34)32(5)6/h7-13,20,29,33H,1H2,2-6H3,(H,30,31)(H2,28,35,36).
What are the key properties of 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 541.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 173488784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).