N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide

C21H23F4N3O3S — CID 166133013

IUPACN-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide
SMILESCCC(CN(C)C)NC(=O)CN1c2ccc(C(F)(F)F)cc2-c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H23F4N3O3S/c1-4-15(11-27(2)3)26-20(29)12-28-18-8-5-13(21(23,24)25)9-17(18)16-7-6-14(22)10-19(16)32(28,30)31/h5-10,15H,4,11-12H2,1-3H3,(H,26,29)
InChIKeyQERJMHZKTKHAAP-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.48
Rot. Bonds6

About N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide

N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide (PubChem CID 166133013) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide
PubChem CID166133013
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC NameN-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide
SMILESCCC(CN(C)C)NC(=O)CN1c2ccc(C(F)(F)F)cc2-c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H23F4N3O3S/c1-4-15(11-27(2)3)26-20(29)12-28-18-8-5-13(21(23,24)25)9-17(18)16-7-6-14(22)10-19(16)32(28,30)31/h5-10,15H,4,11-12H2,1-3H3,(H,26,29)
InChIKeyQERJMHZKTKHAAP-UHFFFAOYSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
2-[3-methoxy-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]-N-pentan-3-ylacetamide
CID 166133153
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717
N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
CID 110930863
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
N-[1-(dimethylamino)-4-methylpentan-2-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 60559019
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115900410

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide?
The IUPAC name of N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide (CID 166133013) is N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide.
What is the SMILES notation for N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide?
The canonical SMILES for N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide is CCC(CN(C)C)NC(=O)CN1c2ccc(C(F)(F)F)cc2-c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide?
The InChIKey is QERJMHZKTKHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c1-4-15(11-27(2)3)26-20(29)12-28-18-8-5-13(21(23,24)25)9-17(18)16-7-6-14(22)10-19(16)32(28,30)31/h5-10,15H,4,11-12H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide?
N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide has a molecular weight of 473.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide is sourced from PubChem (CID 166133013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).