[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

C16H17N3O5S — CID 88794252

IUPAC[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(C#N)cc2)O1
InChIInChI=1S/C16H17N3O5S/c1-25(20,21)23-10-15-9-22-16(24-15,11-19-7-6-18-12-19)14-4-2-13(8-17)3-5-14/h2-7,12,15H,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyCLIRNVFFNGBJRD-JKSUJKDBSA-N
MW363.40 g/mol
LogP1.00
Rot. Bonds6

About [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 88794252) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID88794252
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(C#N)cc2)O1
InChIInChI=1S/C16H17N3O5S/c1-25(20,21)23-10-15-9-22-16(24-15,11-19-7-6-18-12-19)14-4-2-13(8-17)3-5-14/h2-7,12,15H,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyCLIRNVFFNGBJRD-JKSUJKDBSA-N
XLogP1.00
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate with MolForge

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Related Compounds

1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
CID 23460951
2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 54441288
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-amino-3-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiourea
CID 23461035

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 88794252) is [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(C#N)cc2)O1.
What is the InChIKey of [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is CLIRNVFFNGBJRD-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-25(20,21)23-10-15-9-22-16(24-15,11-19-7-6-18-12-19)14-4-2-13(8-17)3-5-14/h2-7,12,15H,9-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 363.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 88794252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).