[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C18H23NO5S — CID 124725281

About [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124725281) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 124725281
• Molecular Formula: C18H23NO5S
• Molecular Weight: 365.45 g/mol
• Exact Mass: 365.13
• IUPAC Name: [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C[C@H](OC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C18H23NO5S/c1-11(24-18(21)16-10-12-3-4-14(16)9-12)17(20)13-5-7-15(8-6-13)19-25(2,22)23/h5-8,11-12,14,16,19H,3-4,9-10H2,1-2H3/t11-,12-,14-,16-/m0/s1
• InChIKey: BBEHFBLXPMXOFE-DUPGQFARSA-N
• XLogP: 2.61
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 124725281) is [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is BBEHFBLXPMXOFE-DUPGQFARSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-11(24-18(21)16-10-12-3-4-14(16)9-12)17(20)13-5-7-15(8-6-13)19-25(2,22)23/h5-8,11-12,14,16,19H,3-4,9-10H2,1-2H3/t11-,12-,14-,16-/m0/s1.

What are the key properties of [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124725281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).