N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide

C24H26N2O4S — CID 40956834

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C24H26N2O4S/c1-4-13-26-21-12-10-19(15-22(21)30-16-24(2,3)23(26)27)25-31(28,29)20-11-9-17-7-5-6-8-18(17)14-20/h5-12,14-15,25H,4,13,16H2,1-3H3
InChIKeySHNBCAQLECMFDA-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.80
Rot. Bonds5

About N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide (PubChem CID 40956834) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
PubChem CID40956834
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C24H26N2O4S/c1-4-13-26-21-12-10-19(15-22(21)30-16-24(2,3)23(26)27)25-31(28,29)20-11-9-17-7-5-6-8-18(17)14-20/h5-12,14-15,25H,4,13,16H2,1-3H3
InChIKeySHNBCAQLECMFDA-UHFFFAOYSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 40956879
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957546
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 40956907
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3,4-dimethylbenzenesulfonamide
CID 40956337
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40956296
N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
CID 40956420
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide (CID 40956834) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide is CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide?
The InChIKey is SHNBCAQLECMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-13-26-21-12-10-19(15-22(21)30-16-24(2,3)23(26)27)25-31(28,29)20-11-9-17-7-5-6-8-18(17)14-20/h5-12,14-15,25H,4,13,16H2,1-3H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide has a molecular weight of 438.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide is sourced from PubChem (CID 40956834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).