[3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

C30H39ClN2O9S — CID 10189599

About [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate

[3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (PubChem CID 10189599) has the molecular formula C30H39ClN2O9S and a molecular weight of 639.17 g/mol. Its IUPAC name is [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 10189599
• Molecular Formula: C30H39ClN2O9S
• Molecular Weight: 639.17 g/mol
• Exact Mass: 638.21
• IUPAC Name: [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCCCS(=O)(=O)NC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)COC(C)=O)C1=O
• InChI: InChI=1S/C30H39ClN2O9S/c1-7-8-14-43(37,38)32-26(35)16-25-29(36)33(17-30(3,4)18-41-19(2)34)23-13-12-20(31)15-22(23)27(42-25)21-10-9-11-24(39-5)28(21)40-6/h9-13,15,25,27H,7-8,14,16-18H2,1-6H3,(H,32,35)
• InChIKey: QTJZOKOXWQQOOQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.17
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate (CID 10189599) is [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is CCCCS(=O)(=O)NC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)COC(C)=O)C1=O.

What is the InChIKey of [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is QTJZOKOXWQQOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O9S/c1-7-8-14-43(37,38)32-26(35)16-25-29(36)33(17-30(3,4)18-41-19(2)34)23-13-12-20(31)15-22(23)27(42-25)21-10-9-11-24(39-5)28(21)40-6/h9-13,15,25,27H,7-8,14,16-18H2,1-6H3,(H,32,35).

What are the key properties of [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate?

[3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 639.17 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 10189599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).