[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate

C25H29NO6S2 — CID 90725845

About [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate

[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 90725845) has the molecular formula C25H29NO6S2 and a molecular weight of 503.64 g/mol. Its IUPAC name is [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
• PubChem CID: 90725845
• Molecular Formula: C25H29NO6S2
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.14
• IUPAC Name: [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
• SMILES: CS(=O)(=O)O[C@H]1C[C@@H](COCCCc2ccccc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C25H29NO6S2/c1-33(27,28)32-24-17-23(19-31-15-7-10-20-8-3-2-4-9-20)26(18-24)34(29,30)25-14-13-21-11-5-6-12-22(21)16-25/h2-6,8-9,11-14,16,23-24H,7,10,15,17-19H2,1H3/t23-,24-/m0/s1
• InChIKey: MVQQQHAUIPQKNV-ZEQRLZLVSA-N
• XLogP: 3.60
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate?

The IUPAC name of [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate (CID 90725845) is [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate.

What is the SMILES notation for [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate?

The canonical SMILES for [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C[C@@H](COCCCc2ccccc2)N(S(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate?

The InChIKey is MVQQQHAUIPQKNV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H29NO6S2/c1-33(27,28)32-24-17-23(19-31-15-7-10-20-8-3-2-4-9-20)26(18-24)34(29,30)25-14-13-21-11-5-6-12-22(21)16-25/h2-6,8-9,11-14,16,23-24H,7,10,15,17-19H2,1H3/t23-,24-/m0/s1.

What are the key properties of [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate?

[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 503.64 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 90725845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).