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

C34H36N4O5S — CID 71762767

IUPACethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C34H36N4O5S/c1-5-43-33(39)34(28-14-10-7-11-15-28)31(26-16-20-29(21-17-26)36-44(40,41)37(2)3)38(24-25-12-8-6-9-13-25)32(35-34)27-18-22-30(42-4)23-19-27/h6-23,31,36H,5,24H2,1-4H3/t31-,34-/m1/s1
InChIKeyLGGFTPZGDKMHCP-QIKUIUABSA-N
MW612.75 g/mol
LogP5.38
Rot. Bonds11

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

ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762767) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762767
Molecular FormulaC34H36N4O5S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC Nameethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C34H36N4O5S/c1-5-43-33(39)34(28-14-10-7-11-15-28)31(26-16-20-29(21-17-26)36-44(40,41)37(2)3)38(24-25-12-8-6-9-13-25)32(35-34)27-18-22-30(42-4)23-19-27/h6-23,31,36H,5,24H2,1-4H3/t31-,34-/m1/s1
InChIKeyLGGFTPZGDKMHCP-QIKUIUABSA-N
XLogP5.38
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762767) is ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)N(C)C)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is LGGFTPZGDKMHCP-QIKUIUABSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-5-43-33(39)34(28-14-10-7-11-15-28)31(26-16-20-29(21-17-26)36-44(40,41)37(2)3)38(24-25-12-8-6-9-13-25)32(35-34)27-18-22-30(42-4)23-19-27/h6-23,31,36H,5,24H2,1-4H3/t31-,34-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-(dimethylsulfamoylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).