N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C18H14ClF3N2O4S — CID 43954874

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14ClF3N2O4S/c19-12-6-5-11(18(20,21)22)9-13(12)23-16(25)10-24-14-3-1-2-4-15(14)29(27,28)8-7-17(24)26/h1-6,9H,7-8,10H2,(H,23,25)
InChIKeyBOEKDTOSWUIUBG-UHFFFAOYSA-N
MW446.83 g/mol
LogP3.51
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 43954874) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID43954874
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14ClF3N2O4S/c19-12-6-5-11(18(20,21)22)9-13(12)23-16(25)10-24-14-3-1-2-4-15(14)29(27,28)8-7-17(24)26/h1-6,9H,7-8,10H2,(H,23,25)
InChIKeyBOEKDTOSWUIUBG-UHFFFAOYSA-N
XLogP3.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833356
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409460
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 46360908
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124714379
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2099437
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195277
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27601787

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 43954874) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is BOEKDTOSWUIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4S/c19-12-6-5-11(18(20,21)22)9-13(12)23-16(25)10-24-14-3-1-2-4-15(14)29(27,28)8-7-17(24)26/h1-6,9H,7-8,10H2,(H,23,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 446.83 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 43954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).