4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C22H16F3N3O3S — CID 31709657

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-9-5-14(6-10-16)13-26-21(29)15-7-11-17(12-8-15)27-20-18-3-1-2-4-19(18)32(30,31)28-20/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyCILWOWNIEHIVQX-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.20
Rot. Bonds4

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 31709657) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID31709657
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-9-5-14(6-10-16)13-26-21(29)15-7-11-17(12-8-15)27-20-18-3-1-2-4-19(18)32(30,31)28-20/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyCILWOWNIEHIVQX-UHFFFAOYSA-N
XLogP4.20
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 31709657) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is CILWOWNIEHIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c23-22(24,25)16-9-5-14(6-10-16)13-26-21(29)15-7-11-17(12-8-15)27-20-18-3-1-2-4-19(18)32(30,31)28-20/h1-12H,13H2,(H,26,29)(H,27,28).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 459.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 31709657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).