(2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

C36H39N3O5S — CID 158548400

About (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

(2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 158548400) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
• PubChem CID: 158548400
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
• SMILES: COc1ccc(N2CCC(c3ccncc3)C2)cc1S(=O)(=O)Cc1cccc(O[C@H]2CCN(C(=O)c3c(C)cccc3C)C2)c1
• InChI: InChI=1S/C36H39N3O5S/c1-25-6-4-7-26(2)35(25)36(40)39-19-15-32(23-39)44-31-9-5-8-27(20-31)24-45(41,42)34-21-30(10-11-33(34)43-3)38-18-14-29(22-38)28-12-16-37-17-13-28/h4-13,16-17,20-21,29,32H,14-15,18-19,22-24H2,1-3H3/t29?,32-/m0/s1
• InChIKey: HPKKSWGBTPMQTB-VQSVVBPOSA-N
• XLogP: 5.97
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The IUPAC name of (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 158548400) is (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COc1ccc(N2CCC(c3ccncc3)C2)cc1S(=O)(=O)Cc1cccc(O[C@H]2CCN(C(=O)c3c(C)cccc3C)C2)c1.

What is the InChIKey of (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The InChIKey is HPKKSWGBTPMQTB-VQSVVBPOSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-25-6-4-7-26(2)35(25)36(40)39-19-15-32(23-39)44-31-9-5-8-27(20-31)24-45(41,42)34-21-30(10-11-33(34)43-3)38-18-14-29(22-38)28-12-16-37-17-13-28/h4-13,16-17,20-21,29,32H,14-15,18-19,22-24H2,1-3H3/t29?,32-/m0/s1.

What are the key properties of (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

(2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 625.79 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 158548400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).