2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide

C17H14F3N3O3S — CID 9268069

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(C(F)(F)F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14F3N3O3S/c1-23(16-13-7-2-3-8-14(13)27(25,26)22-16)10-15(24)21-12-6-4-5-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,24)
InChIKeyDRYQPKOTCKXUKF-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.72
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 9268069) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID9268069
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(C(F)(F)F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14F3N3O3S/c1-23(16-13-7-2-3-8-14(13)27(25,26)22-16)10-15(24)21-12-6-4-5-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,24)
InChIKeyDRYQPKOTCKXUKF-UHFFFAOYSA-N
XLogP2.72
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 9268069) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide is CN(CC(=O)Nc1cccc(C(F)(F)F)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DRYQPKOTCKXUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-23(16-13-7-2-3-8-14(13)27(25,26)22-16)10-15(24)21-12-6-4-5-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,24).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9268069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).