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

C21H18N2O4S — CID 158113712

IUPACN-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(-c3cccc(NS(C)(=O)=O)c3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-13-6-8-20-18(10-13)22-21(24)17-12-15(7-9-19(17)27-20)14-4-3-5-16(11-14)23-28(2,25)26/h3-12,23H,1-2H3,(H,22,24)
InChIKeyNLQJWXYPNJMJPP-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.39
Rot. Bonds3

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

N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide (PubChem CID 158113712) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide
PubChem CID158113712
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(-c3cccc(NS(C)(=O)=O)c3)ccc1O2
InChIInChI=1S/C21H18N2O4S/c1-13-6-8-20-18(10-13)22-21(24)17-12-15(7-9-19(17)27-20)14-4-3-5-16(11-14)23-28(2,25)26/h3-12,23H,1-2H3,(H,22,24)
InChIKeyNLQJWXYPNJMJPP-UHFFFAOYSA-N
XLogP4.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide (CID 158113712) is N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(-c3cccc(NS(C)(=O)=O)c3)ccc1O2.
What is the InChIKey of N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide?
The InChIKey is NLQJWXYPNJMJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13-6-8-20-18(10-13)22-21(24)17-12-15(7-9-19(17)27-20)14-4-3-5-16(11-14)23-28(2,25)26/h3-12,23H,1-2H3,(H,22,24).
What are the key properties of N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide?
N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 158113712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).