4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C23H22N2O4S — CID 40889046

IUPAC4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1
InChIInChI=1S/C23H22N2O4S/c1-3-16-9-12-18(13-10-16)30(27,28)24-17-11-14-21-19(15-17)23(26)25(4-2)20-7-5-6-8-22(20)29-21/h5-15,24H,3-4H2,1-2H3
InChIKeyAMUZUTWNJKYCBP-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.82
Rot. Bonds5

About 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40889046) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40889046
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1
InChIInChI=1S/C23H22N2O4S/c1-3-16-9-12-18(13-10-16)30(27,28)24-17-11-14-21-19(15-17)23(26)25(4-2)20-7-5-6-8-22(20)29-21/h5-15,24H,3-4H2,1-2H3
InChIKeyAMUZUTWNJKYCBP-UHFFFAOYSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 40889046) is 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CC)c2ccccc2O3)cc1.
What is the InChIKey of 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is AMUZUTWNJKYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-16-9-12-18(13-10-16)30(27,28)24-17-11-14-21-19(15-17)23(26)25(4-2)20-7-5-6-8-22(20)29-21/h5-15,24H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40889046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).