2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane

C28H34ClN3O5S3 — CID 158443168

About 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane

2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane (PubChem CID 158443168) has the molecular formula C28H34ClN3O5S3 and a molecular weight of 624.25 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane.

Molecular Properties

• Compound Name: 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane
• PubChem CID: 158443168
• Molecular Formula: C28H34ClN3O5S3
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.13
• IUPAC Name: 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane
• SMILES: C1CCSSC1.O=CCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H26ClN3O5S.C4H8S2/c25-18-5-7-19(8-6-18)34(32,33)28-12-11-26-24(31)22(28)15-23(30)27-21-3-1-2-17-14-16(10-13-29)4-9-20(17)21;1-2-4-6-5-3-1/h4-9,13-14,21-22H,1-3,10-12,15H2,(H,26,31)(H,27,30);1-4H2/t21-,22-;/m1./s1
• InChIKey: HDBJWHFELMUSDC-HLUKFBSCSA-N
• XLogP: 4.32
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane?

The IUPAC name of 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane (CID 158443168) is 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane.

What is the SMILES notation for 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane?

The canonical SMILES for 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane is C1CCSSC1.O=CCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane?

The InChIKey is HDBJWHFELMUSDC-HLUKFBSCSA-N. The full InChI is InChI=1S/C24H26ClN3O5S.C4H8S2/c25-18-5-7-19(8-6-18)34(32,33)28-12-11-26-24(31)22(28)15-23(30)27-21-3-1-2-17-14-16(10-13-29)4-9-20(17)21;1-2-4-6-5-3-1/h4-9,13-14,21-22H,1-3,10-12,15H2,(H,26,31)(H,27,30);1-4H2/t21-,22-;/m1./s1.

What are the key properties of 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane?

2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane has a molecular weight of 624.25 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;dithiane is sourced from PubChem (CID 158443168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).