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

C21H18FN3O4S — CID 53173623

IUPAC5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3C)ccc2Oc2cccnc21
InChIInChI=1S/C21H18FN3O4S/c1-3-25-20-19(5-4-10-23-20)29-18-9-8-15(12-16(18)21(25)26)30(27,28)24-17-11-14(22)7-6-13(17)2/h4-12,24H,3H2,1-2H3
InChIKeyJYKVUZVIBUUDCW-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.10
Rot. Bonds4

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

5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173623) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173623
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3C)ccc2Oc2cccnc21
InChIInChI=1S/C21H18FN3O4S/c1-3-25-20-19(5-4-10-23-20)29-18-9-8-15(12-16(18)21(25)26)30(27,28)24-17-11-14(22)7-6-13(17)2/h4-12,24H,3H2,1-2H3
InChIKeyJYKVUZVIBUUDCW-UHFFFAOYSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173623) is 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3C)ccc2Oc2cccnc21.
What is the InChIKey of 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is JYKVUZVIBUUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-3-25-20-19(5-4-10-23-20)29-18-9-8-15(12-16(18)21(25)26)30(27,28)24-17-11-14(22)7-6-13(17)2/h4-12,24H,3H2,1-2H3.
What are the key properties of 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 427.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).