2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

C22H20N2O4S — CID 27369569

IUPAC2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1
InChIInChI=1S/C22H20N2O4S/c1-14-8-9-15(2)21(12-14)29(26,27)23-16-10-11-19-17(13-16)22(25)24(3)18-6-4-5-7-20(18)28-19/h4-13,23H,1-3H3
InChIKeyIFVIAJFTZVSBOH-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.49
Rot. Bonds3

About 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide

2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 27369569) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
PubChem CID27369569
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1
InChIInChI=1S/C22H20N2O4S/c1-14-8-9-15(2)21(12-14)29(26,27)23-16-10-11-19-17(13-16)22(25)24(3)18-6-4-5-7-20(18)28-19/h4-13,23H,1-3H3
InChIKeyIFVIAJFTZVSBOH-UHFFFAOYSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide (CID 27369569) is 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c1.
What is the InChIKey of 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is IFVIAJFTZVSBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-8-9-15(2)21(12-14)29(26,27)23-16-10-11-19-17(13-16)22(25)24(3)18-6-4-5-7-20(18)28-19/h4-13,23H,1-3H3.
What are the key properties of 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide?
2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 27369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).