2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide

C31H32ClN3O8S2 — CID 25151694

About 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide

2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide (PubChem CID 25151694) has the molecular formula C31H32ClN3O8S2 and a molecular weight of 674.20 g/mol. Its IUPAC name is 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide
• PubChem CID: 25151694
• Molecular Formula: C31H32ClN3O8S2
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.13
• IUPAC Name: 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(S(=O)(=O)CC(=O)NS(C)(=O)=O)C2c1ccc(OCc2ccccc2)cc1Cl
• InChI: InChI=1S/C31H32ClN3O8S2/c1-31(2)15-23-28(26(37)16-31)30(21-13-12-20(14-22(21)32)43-17-19-8-5-4-6-9-19)35(24-10-7-11-25(36)29(24)33-23)45(41,42)18-27(38)34-44(3,39)40/h4-14,30,33,36H,15-18H2,1-3H3,(H,34,38)
• InChIKey: ZKZUMOAPBRVXBH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide (CID 25151694) is 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide is CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(S(=O)(=O)CC(=O)NS(C)(=O)=O)C2c1ccc(OCc2ccccc2)cc1Cl.

What is the InChIKey of 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide?

The InChIKey is ZKZUMOAPBRVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O8S2/c1-31(2)15-23-28(26(37)16-31)30(21-13-12-20(14-22(21)32)43-17-19-8-5-4-6-9-19)35(24-10-7-11-25(36)29(24)33-23)45(41,42)18-27(38)34-44(3,39)40/h4-14,30,33,36H,15-18H2,1-3H3,(H,34,38).

What are the key properties of 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide?

2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide has a molecular weight of 674.20 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 25151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).