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

C23H20FN3O3S — CID 50908897

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c24-18-13-11-17(12-14-18)23(28)25-15-6-16-27(19-7-2-1-3-8-19)22-20-9-4-5-10-21(20)31(29,30)26-22/h1-5,7-14H,6,15-16H2,(H,25,28)
InChIKeyREJWFQPJDAQHPZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.60
Rot. Bonds6

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

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide (PubChem CID 50908897) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide
PubChem CID50908897
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c24-18-13-11-17(12-14-18)23(28)25-15-6-16-27(19-7-2-1-3-8-19)22-20-9-4-5-10-21(20)31(29,30)26-22/h1-5,7-14H,6,15-16H2,(H,25,28)
InChIKeyREJWFQPJDAQHPZ-UHFFFAOYSA-N
XLogP3.60
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.60
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)anilino)propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide (CID 50908897) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide?
The InChIKey is REJWFQPJDAQHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c24-18-13-11-17(12-14-18)23(28)25-15-6-16-27(19-7-2-1-3-8-19)22-20-9-4-5-10-21(20)31(29,30)26-22/h1-5,7-14H,6,15-16H2,(H,25,28).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide has a molecular weight of 437.50 g/mol, XLogP of 3.60, 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)anilino)propyl]-4-fluorobenzamide is sourced from PubChem (CID 50908897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).