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

C23H19F2N3O4S — CID 55722357

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C23H19F2N3O4S/c1-14(16-5-4-6-18(13-16)32-23(24)25)26-22(29)15-9-11-17(12-10-15)27-21-19-7-2-3-8-20(19)33(30,31)28-21/h2-14,23H,1H3,(H,26,29)(H,27,28)
InChIKeyXWABWCGFBWNOAP-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.34
Rot. Bonds6

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

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 55722357) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID55722357
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C23H19F2N3O4S/c1-14(16-5-4-6-18(13-16)32-23(24)25)26-22(29)15-9-11-17(12-10-15)27-21-19-7-2-3-8-20(19)33(30,31)28-21/h2-14,23H,1H3,(H,26,29)(H,27,28)
InChIKeyXWABWCGFBWNOAP-UHFFFAOYSA-N
XLogP4.34
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 55722357) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is CC(NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is XWABWCGFBWNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/c1-14(16-5-4-6-18(13-16)32-23(24)25)26-22(29)15-9-11-17(12-10-15)27-21-19-7-2-3-8-20(19)33(30,31)28-21/h2-14,23H,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 471.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 55722357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).