2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

C19H15F5N2O4S — CID 46260574

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H15F5N2O4S/c1-19(2)7-12(28)26(9-5-3-4-6-10(9)31(19,29)30)8-11(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h3-6H,7-8H2,1-2H3,(H,25,27)
InChIKeyNSKVVNTZAMUCKL-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.31
Rot. Bonds3

About 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 46260574) has the molecular formula C19H15F5N2O4S and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID46260574
Molecular FormulaC19H15F5N2O4S
Molecular Weight462.40 g/mol
Exact Mass462.07
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H15F5N2O4S/c1-19(2)7-12(28)26(9-5-3-4-6-10(9)31(19,29)30)8-11(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h3-6H,7-8H2,1-2H3,(H,25,27)
InChIKeyNSKVVNTZAMUCKL-UHFFFAOYSA-N
XLogP3.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
CID 20882778
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 122176140
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 20882774
2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
CID 3235973
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833356
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27601787
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
2-(5,5-dioxophenothiazin-10-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 20944763
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 46260574) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is CC1(C)CC(=O)N(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is NSKVVNTZAMUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O4S/c1-19(2)7-12(28)26(9-5-3-4-6-10(9)31(19,29)30)8-11(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h3-6H,7-8H2,1-2H3,(H,25,27).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 462.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 46260574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).