N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide

C24H20F3N3O3S — CID 50908899

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O3S/c25-24(26,27)18-9-6-8-17(16-18)23(31)28-14-7-15-30(19-10-2-1-3-11-19)22-20-12-4-5-13-21(20)34(32,33)29-22/h1-6,8-13,16H,7,14-15H2,(H,28,31)
InChIKeyDGVSKSARXBTESP-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.48
Rot. Bonds6

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

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 50908899) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide
PubChem CID50908899
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O3S/c25-24(26,27)18-9-6-8-17(16-18)23(31)28-14-7-15-30(19-10-2-1-3-11-19)22-20-12-4-5-13-21(20)34(32,33)29-22/h1-6,8-13,16H,7,14-15H2,(H,28,31)
InChIKeyDGVSKSARXBTESP-UHFFFAOYSA-N
XLogP4.48
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide (CID 50908899) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DGVSKSARXBTESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c25-24(26,27)18-9-6-8-17(16-18)23(31)28-14-7-15-30(19-10-2-1-3-11-19)22-20-12-4-5-13-21(20)34(32,33)29-22/h1-6,8-13,16H,7,14-15H2,(H,28,31).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 487.50 g/mol, XLogP of 4.48, 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 50908899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).