2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole

C28H36N2O8S2 — CID 18643878

IUPAC2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ncc[nH]1
InChIInChI=1S/C28H36N2O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-28-29-9-10-30-28)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3,(H,29,30)/t20-,21-/m0/s1
InChIKeyMTJUYMDZYZUQQK-SFTDATJTSA-N
MW592.74 g/mol
LogP5.39
Rot. Bonds14

About 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole

2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole (PubChem CID 18643878) has the molecular formula C28H36N2O8S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole
PubChem CID18643878
Molecular FormulaC28H36N2O8S2
Molecular Weight592.74 g/mol
Exact Mass592.19
IUPAC Name2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ncc[nH]1
InChIInChI=1S/C28H36N2O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-28-29-9-10-30-28)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3,(H,29,30)/t20-,21-/m0/s1
InChIKeyMTJUYMDZYZUQQK-SFTDATJTSA-N
XLogP5.39
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole?
The IUPAC name of 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole (CID 18643878) is 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole.
What is the SMILES notation for 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole?
The canonical SMILES for 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole is CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ncc[nH]1.
What is the InChIKey of 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole?
The InChIKey is MTJUYMDZYZUQQK-SFTDATJTSA-N. The full InChI is InChI=1S/C28H36N2O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-28-29-9-10-30-28)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3,(H,29,30)/t20-,21-/m0/s1.
What are the key properties of 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole?
2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole has a molecular weight of 592.74 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-1H-imidazole is sourced from PubChem (CID 18643878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).