(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol

C26H32N2O4S — CID 54667275

About (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol

(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol (PubChem CID 54667275) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
• PubChem CID: 54667275
• Molecular Formula: C26H32N2O4S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.21
• IUPAC Name: (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
• SMILES: Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#C[C@H](C)O)cc2)[C@@H]3CO)c1
• InChI: InChI=1S/C26H32N2O4S/c1-19-6-5-7-23(16-19)33(31,32)27-14-3-4-15-28-24(17-27)26(25(28)18-29)22-12-10-21(11-13-22)9-8-20(2)30/h5-7,10-13,16,20,24-26,29-30H,3-4,14-15,17-18H2,1-2H3/t20-,24+,25-,26+/m0/s1
• InChIKey: HBBWEVIPKXHXRV-KBCQWCIPSA-N
• XLogP: 2.34
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?

The IUPAC name of (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol (CID 54667275) is (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol.

What is the SMILES notation for (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?

The canonical SMILES for (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol is Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#C[C@H](C)O)cc2)[C@@H]3CO)c1.

What is the InChIKey of (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?

The InChIKey is HBBWEVIPKXHXRV-KBCQWCIPSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-19-6-5-7-23(16-19)33(31,32)27-14-3-4-15-28-24(17-27)26(25(28)18-29)22-12-10-21(11-13-22)9-8-20(2)30/h5-7,10-13,16,20,24-26,29-30H,3-4,14-15,17-18H2,1-2H3/t20-,24+,25-,26+/m0/s1.

What are the key properties of (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?

(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol has a molecular weight of 468.62 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 54667275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).