N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide

C23H19F2N3O3S — CID 50908900

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C23H19F2N3O3S/c24-17-12-10-16(11-13-17)23(29)26-14-5-15-28(20-8-3-2-7-19(20)25)22-18-6-1-4-9-21(18)32(30,31)27-22/h1-4,6-13H,5,14-15H2,(H,26,29)
InChIKeyBBAUCSHFDJAQLB-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.74
Rot. Bonds6

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide (PubChem CID 50908900) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
PubChem CID50908900
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C23H19F2N3O3S/c24-17-12-10-16(11-13-17)23(29)26-14-5-15-28(20-8-3-2-7-19(20)25)22-18-6-1-4-9-21(18)32(30,31)27-22/h1-4,6-13H,5,14-15H2,(H,26,29)
InChIKeyBBAUCSHFDJAQLB-UHFFFAOYSA-N
XLogP3.74
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide (CID 50908900) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide?
The InChIKey is BBAUCSHFDJAQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c24-17-12-10-16(11-13-17)23(29)26-14-5-15-28(20-8-3-2-7-19(20)25)22-18-6-1-4-9-21(18)32(30,31)27-22/h1-4,6-13H,5,14-15H2,(H,26,29).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide has a molecular weight of 455.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide is sourced from PubChem (CID 50908900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).