1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide

C20H24N2O5S — CID 40956221

IUPAC1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C
InChIInChI=1S/C20H24N2O5S/c1-20(2)13-27-18-11-15(9-10-16(18)22(3)19(20)23)21-28(24,25)12-14-7-5-6-8-17(14)26-4/h5-11,21H,12-13H2,1-4H3
InChIKeyCWIVMSVIOIUOMQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide

1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40956221) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
PubChem CID40956221
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C
InChIInChI=1S/C20H24N2O5S/c1-20(2)13-27-18-11-15(9-10-16(18)22(3)19(20)23)21-28(24,25)12-14-7-5-6-8-17(14)26-4/h5-11,21H,12-13H2,1-4H3
InChIKeyCWIVMSVIOIUOMQ-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide (CID 40956221) is 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide is COc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C.
What is the InChIKey of 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is CWIVMSVIOIUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2)13-27-18-11-15(9-10-16(18)22(3)19(20)23)21-28(24,25)12-14-7-5-6-8-17(14)26-4/h5-11,21H,12-13H2,1-4H3.
What are the key properties of 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40956221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).