4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide

C20H23BrF3N5O3S — CID 18770744

IUPAC4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide
SMILESCC(C)(C)CC(/N=C(\Nc1cccnc1)NS(=O)(=O)C(F)(F)F)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrF3N5O3S/c1-19(2,3)11-16(27-17(30)13-6-8-14(21)9-7-13)28-18(26-15-5-4-10-25-12-15)29-33(31,32)20(22,23)24/h4-10,12,16H,11H2,1-3H3,(H,27,30)(H2,26,28,29)
InChIKeyBLJZKPUAQSXROJ-UHFFFAOYSA-N
MW550.40 g/mol
LogP4.24
Rot. Bonds6

About 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide

4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide (PubChem CID 18770744) has the molecular formula C20H23BrF3N5O3S and a molecular weight of 550.40 g/mol. Its IUPAC name is 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide
PubChem CID18770744
Molecular FormulaC20H23BrF3N5O3S
Molecular Weight550.40 g/mol
Exact Mass549.07
IUPAC Name4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide
SMILESCC(C)(C)CC(/N=C(\Nc1cccnc1)NS(=O)(=O)C(F)(F)F)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrF3N5O3S/c1-19(2,3)11-16(27-17(30)13-6-8-14(21)9-7-13)28-18(26-15-5-4-10-25-12-15)29-33(31,32)20(22,23)24/h4-10,12,16H,11H2,1-3H3,(H,27,30)(H2,26,28,29)
InChIKeyBLJZKPUAQSXROJ-UHFFFAOYSA-N
XLogP4.24
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide?
The IUPAC name of 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide (CID 18770744) is 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide?
The canonical SMILES for 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide is CC(C)(C)CC(/N=C(\Nc1cccnc1)NS(=O)(=O)C(F)(F)F)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide?
The InChIKey is BLJZKPUAQSXROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N5O3S/c1-19(2,3)11-16(27-17(30)13-6-8-14(21)9-7-13)28-18(26-15-5-4-10-25-12-15)29-33(31,32)20(22,23)24/h4-10,12,16H,11H2,1-3H3,(H,27,30)(H2,26,28,29).
What are the key properties of 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide?
4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide has a molecular weight of 550.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide is sourced from PubChem (CID 18770744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).