S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate

C28H46N2O5S3 — CID 10531418

About S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate

S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate (PubChem CID 10531418) has the molecular formula C28H46N2O5S3 and a molecular weight of 586.89 g/mol. Its IUPAC name is S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate.

Molecular Properties

• Compound Name: S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate
• PubChem CID: 10531418
• Molecular Formula: C28H46N2O5S3
• Molecular Weight: 586.89 g/mol
• Exact Mass: 586.26
• IUPAC Name: S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](C(=O)S[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H46N2O5S3/c1-18(2)25(29-38(34,35)23-12-10-21(7)11-13-23)26(31)36-24-16-22-14-15-28(24,27(22,8)9)17-37(32,33)30(19(3)4)20(5)6/h10-13,18-20,22,24-25,29H,14-17H2,1-9H3/t22-,24-,25-,28-/m1/s1
• InChIKey: ZBINROXDMFDEMS-ZYWWQZICSA-N
• XLogP: 5.20
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.89
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate?

The IUPAC name of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate (CID 10531418) is S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate.

What is the SMILES notation for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate?

The canonical SMILES for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)S[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)C(C)C)cc1.

What is the InChIKey of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate?

The InChIKey is ZBINROXDMFDEMS-ZYWWQZICSA-N. The full InChI is InChI=1S/C28H46N2O5S3/c1-18(2)25(29-38(34,35)23-12-10-21(7)11-13-23)26(31)36-24-16-22-14-15-28(24,27(22,8)9)17-37(32,33)30(19(3)4)20(5)6/h10-13,18-20,22,24-25,29H,14-17H2,1-9H3/t22-,24-,25-,28-/m1/s1.

What are the key properties of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate?

S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate has a molecular weight of 586.89 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate is sourced from PubChem (CID 10531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).