5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C19H23N3O4S — CID 53173685

IUPAC5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCCCN1C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Oc2cccnc21
InChIInChI=1S/C19H23N3O4S/c1-4-5-11-22-18-17(7-6-10-20-18)26-16-9-8-14(12-15(16)19(22)23)27(24,25)21-13(2)3/h6-10,12-13,21H,4-5,11H2,1-3H3
InChIKeyFWYNKISLCIHIQL-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.32
Rot. Bonds6

About 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173685) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173685
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCCCN1C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Oc2cccnc21
InChIInChI=1S/C19H23N3O4S/c1-4-5-11-22-18-17(7-6-10-20-18)26-16-9-8-14(12-15(16)19(22)23)27(24,25)21-13(2)3/h6-10,12-13,21H,4-5,11H2,1-3H3
InChIKeyFWYNKISLCIHIQL-UHFFFAOYSA-N
XLogP3.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173685) is 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is CCCCN1C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Oc2cccnc21.
What is the InChIKey of 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is FWYNKISLCIHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-5-11-22-18-17(7-6-10-20-18)26-16-9-8-14(12-15(16)19(22)23)27(24,25)21-13(2)3/h6-10,12-13,21H,4-5,11H2,1-3H3.
What are the key properties of 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).