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

C21H19N3O4S — CID 53173610

IUPACN-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN1C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2Oc2cccnc21
InChIInChI=1S/C21H19N3O4S/c1-2-24-20-19(9-6-12-22-20)28-18-11-10-16(13-17(18)21(24)25)29(26,27)23-14-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3
InChIKeyPPTGRLXJBDIQDX-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.33
Rot. Bonds5

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

N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173610) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173610
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN1C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2Oc2cccnc21
InChIInChI=1S/C21H19N3O4S/c1-2-24-20-19(9-6-12-22-20)28-18-11-10-16(13-17(18)21(24)25)29(26,27)23-14-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3
InChIKeyPPTGRLXJBDIQDX-UHFFFAOYSA-N
XLogP3.33
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173634
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173685
5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 137451562
8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173654
8-morpholin-4-ylsulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173682
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173570
8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 95102349
N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173550
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173602
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173599

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173610) is N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is CCN1C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2Oc2cccnc21.
What is the InChIKey of N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is PPTGRLXJBDIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-24-20-19(9-6-12-22-20)28-18-11-10-16(13-17(18)21(24)25)29(26,27)23-14-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3.
What are the key properties of N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).