8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C23H24ClF2NO4S — CID 73295683

IUPAC8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CC(F)(F)C3)ccc21
InChIInChI=1S/C23H24ClF2NO4S/c1-4-27-18-10-5-15(11-19(18)31-14-21(2,3)20(27)28)22(12-23(25,26)13-22)32(29,30)17-8-6-16(24)7-9-17/h5-11H,4,12-14H2,1-3H3
InChIKeyAPZVAFLLMDUGFD-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.21
Rot. Bonds4

About 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295683) has the molecular formula C23H24ClF2NO4S and a molecular weight of 483.96 g/mol. Its IUPAC name is 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295683
Molecular FormulaC23H24ClF2NO4S
Molecular Weight483.96 g/mol
Exact Mass483.11
IUPAC Name8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CC(F)(F)C3)ccc21
InChIInChI=1S/C23H24ClF2NO4S/c1-4-27-18-10-5-15(11-19(18)31-14-21(2,3)20(27)28)22(12-23(25,26)13-22)32(29,30)17-8-6-16(24)7-9-17/h5-11H,4,12-14H2,1-3H3
InChIKeyAPZVAFLLMDUGFD-UHFFFAOYSA-N
XLogP5.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295683) is 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CC(F)(F)C3)ccc21.
What is the InChIKey of 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is APZVAFLLMDUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2NO4S/c1-4-27-18-10-5-15(11-19(18)31-14-21(2,3)20(27)28)22(12-23(25,26)13-22)32(29,30)17-8-6-16(24)7-9-17/h5-11H,4,12-14H2,1-3H3.
What are the key properties of 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 483.96 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-chlorophenyl)sulfonyl-3,3-difluorocyclobutyl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).