[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

C26H33N3O7S — CID 67749206

About [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (PubChem CID 67749206) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
• PubChem CID: 67749206
• Molecular Formula: C26H33N3O7S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
• SMILES: CC(C)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CC3CCCCC3)cc2)cn1
• InChI: InChI=1S/C26H33N3O7S/c1-18(2)35-26(32)36-24-13-10-21(17-28-24)25(31)29-37(33,34)22-11-8-19(9-12-22)14-15-27-23(30)16-20-6-4-3-5-7-20/h8-13,17-18,20H,3-7,14-16H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: ZONJSIUTTAMUKA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?

The IUPAC name of [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (CID 67749206) is [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.

What is the SMILES notation for [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?

The canonical SMILES for [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is CC(C)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CC3CCCCC3)cc2)cn1.

What is the InChIKey of [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?

The InChIKey is ZONJSIUTTAMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-18(2)35-26(32)36-24-13-10-21(17-28-24)25(31)29-37(33,34)22-11-8-19(9-12-22)14-15-27-23(30)16-20-6-4-3-5-7-20/h8-13,17-18,20H,3-7,14-16H2,1-2H3,(H,27,30)(H,29,31).

What are the key properties of [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?

[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate has a molecular weight of 531.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is sourced from PubChem (CID 67749206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).