N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide

C21H18N2O4S — CID 16820522

IUPACN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccccc3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-14-7-9-20-18(11-14)22-21(24)17-12-16(8-10-19(17)27-20)23-28(25,26)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3,(H,22,24)
InChIKeyBYNBUJJQSRFUPZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.29
Rot. Bonds4

About N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide

N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide (PubChem CID 16820522) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
PubChem CID16820522
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccccc3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-14-7-9-20-18(11-14)22-21(24)17-12-16(8-10-19(17)27-20)23-28(25,26)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3,(H,22,24)
InChIKeyBYNBUJJQSRFUPZ-UHFFFAOYSA-N
XLogP4.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide (CID 16820522) is N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)Cc3ccccc3)ccc1O2.
What is the InChIKey of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide?
The InChIKey is BYNBUJJQSRFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-7-9-20-18(11-14)22-21(24)17-12-16(8-10-19(17)27-20)23-28(25,26)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3,(H,22,24).
What are the key properties of N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide?
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 16820522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).