2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone

C16H12ClF3N2O3S — CID 14868678

IUPAC2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone
SMILESCN1c2ccccc2N(C(=O)CCl)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C16H12ClF3N2O3S/c1-21-11-4-2-3-5-12(11)22(15(23)9-17)13-8-10(16(18,19)20)6-7-14(13)26(21,24)25/h2-8H,9H2,1H3
InChIKeyLPSHSPZZCBUHSP-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.75
Rot. Bonds1

About 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone

2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone (PubChem CID 14868678) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone
PubChem CID14868678
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone
SMILESCN1c2ccccc2N(C(=O)CCl)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C16H12ClF3N2O3S/c1-21-11-4-2-3-5-12(11)22(15(23)9-17)13-8-10(16(18,19)20)6-7-14(13)26(21,24)25/h2-8H,9H2,1H3
InChIKeyLPSHSPZZCBUHSP-UHFFFAOYSA-N
XLogP3.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone
CID 14868706
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
6-methyl-5,5-dioxo-N-[4-(trifluoromethyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368471
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 174485792
4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46369379
4-ethyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 154364415
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone (CID 14868678) is 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone is CN1c2ccccc2N(C(=O)CCl)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone?
The InChIKey is LPSHSPZZCBUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c1-21-11-4-2-3-5-12(11)22(15(23)9-17)13-8-10(16(18,19)20)6-7-14(13)26(21,24)25/h2-8H,9H2,1H3.
What are the key properties of 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone?
2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone has a molecular weight of 404.80 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-methyl-5,5-dioxo-2-(trifluoromethyl)benzo[c][2,1,5]benzothiadiazepin-11-yl]ethanone is sourced from PubChem (CID 14868678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).