1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide

C20H24N2O5S — CID 40957929

IUPAC1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCOc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C20H24N2O5S/c1-20(2)13-27-18-10-7-15(11-17(18)22(3)19(20)23)21-28(24,25)12-14-5-8-16(26-4)9-6-14/h5-11,21H,12-13H2,1-4H3
InChIKeyXTQCBXSDXCUKAW-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide

1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (PubChem CID 40957929) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
PubChem CID40957929
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
SMILESCOc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1
InChIInChI=1S/C20H24N2O5S/c1-20(2)13-27-18-10-7-15(11-17(18)22(3)19(20)23)21-28(24,25)12-14-5-8-16(26-4)9-6-14/h5-11,21H,12-13H2,1-4H3
InChIKeyXTQCBXSDXCUKAW-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-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide (CID 40957929) is 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is COc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
The InChIKey is XTQCBXSDXCUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2)13-27-18-10-7-15(11-17(18)22(3)19(20)23)21-28(24,25)12-14-5-8-16(26-4)9-6-14/h5-11,21H,12-13H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide?
1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-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-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 40957929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).