ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate

C21H18F3NO4S — CID 122209879

IUPACethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C(c2ccccc2)=C1
InChIInChI=1S/C21H18F3NO4S/c1-3-29-20(26)17-13-19(15-9-5-4-6-10-15)25(30(27,28)21(22,23)24)18-12-8-7-11-16(18)14(17)2/h4-13H,3H2,1-2H3
InChIKeyLOEHEHKXPSTGCR-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.73
Rot. Bonds4

About ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate

ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate (PubChem CID 122209879) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate
PubChem CID122209879
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Nameethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C(c2ccccc2)=C1
InChIInChI=1S/C21H18F3NO4S/c1-3-29-20(26)17-13-19(15-9-5-4-6-10-15)25(30(27,28)21(22,23)24)18-12-8-7-11-16(18)14(17)2/h4-13H,3H2,1-2H3
InChIKeyLOEHEHKXPSTGCR-UHFFFAOYSA-N
XLogP4.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate (CID 122209879) is ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate is CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C(c2ccccc2)=C1.
What is the InChIKey of ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate?
The InChIKey is LOEHEHKXPSTGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-3-29-20(26)17-13-19(15-9-5-4-6-10-15)25(30(27,28)21(22,23)24)18-12-8-7-11-16(18)14(17)2/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate?
ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-phenyl-1-(trifluoromethylsulfonyl)-1-benzazepine-4-carboxylate is sourced from PubChem (CID 122209879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).