1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

C22H19ClN2O4S — CID 40889429

IUPAC1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2
InChIInChI=1S/C22H19ClN2O4S/c1-14-7-9-21-19(11-14)25(2)22(26)17-12-16(8-10-20(17)29-21)24-30(27,28)13-15-5-3-4-6-18(15)23/h3-12,24H,13H2,1-2H3
InChIKeyIPLKUHKLPLEICE-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.97
Rot. Bonds4

About 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40889429) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
PubChem CID40889429
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2
InChIInChI=1S/C22H19ClN2O4S/c1-14-7-9-21-19(11-14)25(2)22(26)17-12-16(8-10-20(17)29-21)24-30(27,28)13-15-5-3-4-6-18(15)23/h3-12,24H,13H2,1-2H3
InChIKeyIPLKUHKLPLEICE-UHFFFAOYSA-N
XLogP4.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (CID 40889429) is 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2.
What is the InChIKey of 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is IPLKUHKLPLEICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-14-7-9-21-19(11-14)25(2)22(26)17-12-16(8-10-20(17)29-21)24-30(27,28)13-15-5-3-4-6-18(15)23/h3-12,24H,13H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 442.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40889429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).