ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

C31H28N2O4S — CID 44591678

IUPACethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O4S/c1-3-37-30(34)31(26-17-11-6-12-18-26)28(24-13-7-4-8-14-24)33(29(32-31)25-15-9-5-10-16-25)38(35,36)27-21-19-23(2)20-22-27/h4-22,28H,3H2,1-2H3/t28-,31-/m1/s1
InChIKeyLQMBVOYUGBDGIC-GRKNLSHJSA-N
MW524.64 g/mol
LogP5.65
Rot. Bonds7

About ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591678) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID44591678
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Nameethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O4S/c1-3-37-30(34)31(26-17-11-6-12-18-26)28(24-13-7-4-8-14-24)33(29(32-31)25-15-9-5-10-16-25)38(35,36)27-21-19-23(2)20-22-27/h4-22,28H,3H2,1-2H3/t28-,31-/m1/s1
InChIKeyLQMBVOYUGBDGIC-GRKNLSHJSA-N
XLogP5.65
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 44591678) is ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is LQMBVOYUGBDGIC-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-3-37-30(34)31(26-17-11-6-12-18-26)28(24-13-7-4-8-14-24)33(29(32-31)25-15-9-5-10-16-25)38(35,36)27-21-19-23(2)20-22-27/h4-22,28H,3H2,1-2H3/t28-,31-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).