[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C26H32N2O5S — CID 54316457

IUPAC[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](CCCc3cc(C)cc(C)c3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H32N2O5S/c1-20-6-8-25(9-7-20)34(29,30)32-17-24-16-31-26(33-24,18-28-12-11-27-19-28)10-4-5-23-14-21(2)13-22(3)15-23/h6-9,11-15,19,24H,4-5,10,16-18H2,1-3H3/t24-,26-/m0/s1
InChIKeySONUXUPKEAISGU-AHWVRZQESA-N
MW484.62 g/mol
LogP4.35
Rot. Bonds10

About [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54316457) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID54316457
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](CCCc3cc(C)cc(C)c3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H32N2O5S/c1-20-6-8-25(9-7-20)34(29,30)32-17-24-16-31-26(33-24,18-28-12-11-27-19-28)10-4-5-23-14-21(2)13-22(3)15-23/h6-9,11-15,19,24H,4-5,10,16-18H2,1-3H3/t24-,26-/m0/s1
InChIKeySONUXUPKEAISGU-AHWVRZQESA-N
XLogP4.35
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 54316457) is [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](CCCc3cc(C)cc(C)c3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SONUXUPKEAISGU-AHWVRZQESA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-20-6-8-25(9-7-20)34(29,30)32-17-24-16-31-26(33-24,18-28-12-11-27-19-28)10-4-5-23-14-21(2)13-22(3)15-23/h6-9,11-15,19,24H,4-5,10,16-18H2,1-3H3/t24-,26-/m0/s1.
What are the key properties of [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 484.62 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54316457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).