N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide

C21H26N2O6S — CID 40957945

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C21H26N2O6S/c1-6-23-16-11-14(7-9-17(16)29-13-21(2,3)20(23)24)22-30(25,26)19-12-15(27-4)8-10-18(19)28-5/h7-12,22H,6,13H2,1-5H3
InChIKeyKQKVVRMJBRXURI-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.28
Rot. Bonds6

About N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 40957945) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
PubChem CID40957945
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C21H26N2O6S/c1-6-23-16-11-14(7-9-17(16)29-13-21(2,3)20(23)24)22-30(25,26)19-12-15(27-4)8-10-18(19)28-5/h7-12,22H,6,13H2,1-5H3
InChIKeyKQKVVRMJBRXURI-UHFFFAOYSA-N
XLogP3.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40958106
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 40958050
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957946
1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 40958372
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 40957117
N-(1-ethyl-2-oxo-3H-indol-5-yl)-2,5-dimethoxybenzenesulfonamide
CID 41342429

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide (CID 40957945) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is KQKVVRMJBRXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-6-23-16-11-14(7-9-17(16)29-13-21(2,3)20(23)24)22-30(25,26)19-12-15(27-4)8-10-18(19)28-5/h7-12,22H,6,13H2,1-5H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 40957945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).