5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C22H21N3O4S — CID 53173634

IUPAC5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)N(CC)c1ncccc1O2
InChIInChI=1S/C22H21N3O4S/c1-3-15-8-5-6-9-18(15)24-30(27,28)16-11-12-19-17(14-16)22(26)25(4-2)21-20(29-19)10-7-13-23-21/h5-14,24H,3-4H2,1-2H3
InChIKeyFHXZDRSVSWNMFN-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.22
Rot. Bonds5

About 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173634) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173634
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)N(CC)c1ncccc1O2
InChIInChI=1S/C22H21N3O4S/c1-3-15-8-5-6-9-18(15)24-30(27,28)16-11-12-19-17(14-16)22(26)25(4-2)21-20(29-19)10-7-13-23-21/h5-14,24H,3-4H2,1-2H3
InChIKeyFHXZDRSVSWNMFN-UHFFFAOYSA-N
XLogP4.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173634) is 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)N(CC)c1ncccc1O2.
What is the InChIKey of 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is FHXZDRSVSWNMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-15-8-5-6-9-18(15)24-30(27,28)16-11-12-19-17(14-16)22(26)25(4-2)21-20(29-19)10-7-13-23-21/h5-14,24H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).