N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C20H15N3O6S — CID 53173550

IUPACN-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2Oc2cccnc21
InChIInChI=1S/C20H15N3O6S/c1-23-19-17(3-2-8-21-19)29-15-7-5-13(10-14(15)20(23)24)30(25,26)22-12-4-6-16-18(9-12)28-11-27-16/h2-10,22H,11H2,1H3
InChIKeyUXHUCHKYPIYHML-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.99
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173550) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173550
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2Oc2cccnc21
InChIInChI=1S/C20H15N3O6S/c1-23-19-17(3-2-8-21-19)29-15-7-5-13(10-14(15)20(23)24)30(25,26)22-12-4-6-16-18(9-12)28-11-27-16/h2-10,22H,11H2,1H3
InChIKeyUXHUCHKYPIYHML-UHFFFAOYSA-N
XLogP2.99
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[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

Related Compounds

N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173570
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173599
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173602
N-(4-chlorophenyl)-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173619
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173634
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173685
3-chloro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40888970
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173550) is N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2Oc2cccnc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is UXHUCHKYPIYHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c1-23-19-17(3-2-8-21-19)29-15-7-5-13(10-14(15)20(23)24)30(25,26)22-12-4-6-16-18(9-12)28-11-27-16/h2-10,22H,11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 425.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).