2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide

C18H16F2N2O5S — CID 71806552

IUPAC2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
SMILESCN1CCOc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1=O
InChIInChI=1S/C18H16F2N2O5S/c1-22-8-9-27-14-7-6-11(10-13(14)17(22)24)21-16(23)12-4-2-3-5-15(12)28(25,26)18(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,23)
InChIKeyHQZKEXDUUXLQAW-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.40
Rot. Bonds4

About 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide

2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide (PubChem CID 71806552) has the molecular formula C18H16F2N2O5S and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
PubChem CID71806552
Molecular FormulaC18H16F2N2O5S
Molecular Weight410.40 g/mol
Exact Mass410.07
IUPAC Name2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
SMILESCN1CCOc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1=O
InChIInChI=1S/C18H16F2N2O5S/c1-22-8-9-27-14-7-6-11(10-13(14)17(22)24)21-16(23)12-4-2-3-5-15(12)28(25,26)18(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,23)
InChIKeyHQZKEXDUUXLQAW-UHFFFAOYSA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 44963927
2-chloro-6-fluoro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 18571527
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-1-benzofuran-2-carboxamide
CID 171138531
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
CID 44963923
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
1-cyclopropyl-3-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)urea
CID 45497278
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
CID 40889470
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571
(2S)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)oxolane-2-carboxamide
CID 40957932

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide (CID 71806552) is 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide is CN1CCOc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1=O.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The InChIKey is HQZKEXDUUXLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O5S/c1-22-8-9-27-14-7-6-11(10-13(14)17(22)24)21-16(23)12-4-2-3-5-15(12)28(25,26)18(19)20/h2-7,10,18H,8-9H2,1H3,(H,21,23).
What are the key properties of 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide has a molecular weight of 410.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 71806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).