3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide

C25H25ClN2O6S — CID 93124717

About 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide

3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide (PubChem CID 93124717) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
• PubChem CID: 93124717
• Molecular Formula: C25H25ClN2O6S
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.11
• IUPAC Name: 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
• SMILES: COc1cccc(CN2Cc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc3O[C@H](C)C2=O)c1OC
• InChI: InChI=1S/C25H25ClN2O6S/c1-16-25(29)28(14-17-6-4-9-23(32-2)24(17)33-3)15-18-12-20(10-11-22(18)34-16)27-35(30,31)21-8-5-7-19(26)13-21/h4-13,16,27H,14-15H2,1-3H3/t16-/m1/s1
• InChIKey: WNKWQOAAEFOTBM-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide (CID 93124717) is 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide is COc1cccc(CN2Cc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc3O[C@H](C)C2=O)c1OC.

What is the InChIKey of 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?

The InChIKey is WNKWQOAAEFOTBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-16-25(29)28(14-17-6-4-9-23(32-2)24(17)33-3)15-18-12-20(10-11-22(18)34-16)27-35(30,31)21-8-5-7-19(26)13-21/h4-13,16,27H,14-15H2,1-3H3/t16-/m1/s1.

What are the key properties of 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide?

3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide has a molecular weight of 517.00 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide is sourced from PubChem (CID 93124717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).