ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate

C37H33N3O4S — CID 71761863

IUPACethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H33N3O4S/c1-2-44-36(41)37(31-19-11-5-12-20-31)34(29-23-25-32(26-24-29)39-45(42,43)33-21-13-6-14-22-33)40(27-28-15-7-3-8-16-28)35(38-37)30-17-9-4-10-18-30/h3-26,34,39H,2,27H2,1H3/t34-,37-/m1/s1
InChIKeyDCHCMYGTGBETAU-ZLHGTEGGSA-N
MW615.76 g/mol
LogP6.95
Rot. Bonds10

About ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 71761863) has the molecular formula C37H33N3O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID71761863
Molecular FormulaC37H33N3O4S
Molecular Weight615.76 g/mol
Exact Mass615.22
IUPAC Nameethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H33N3O4S/c1-2-44-36(41)37(31-19-11-5-12-20-31)34(29-23-25-32(26-24-29)39-45(42,43)33-21-13-6-14-22-33)40(27-28-15-7-3-8-16-28)35(38-37)30-17-9-4-10-18-30/h3-26,34,39H,2,27H2,1H3/t34-,37-/m1/s1
InChIKeyDCHCMYGTGBETAU-ZLHGTEGGSA-N
XLogP6.95
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 71761863) is ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is DCHCMYGTGBETAU-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H33N3O4S/c1-2-44-36(41)37(31-19-11-5-12-20-31)34(29-23-25-32(26-24-29)39-45(42,43)33-21-13-6-14-22-33)40(27-28-15-7-3-8-16-28)35(38-37)30-17-9-4-10-18-30/h3-26,34,39H,2,27H2,1H3/t34-,37-/m1/s1.
What are the key properties of ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 615.76 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-[4-(benzenesulfonamido)phenyl]-3-benzyl-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71761863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).