5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole

C30H35N5O3S — CID 24825373

IUPAC5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H35N5O3S/c1-34(26-18-20-35(22-26)21-23-9-5-3-6-10-23)39(36,37)31-19-17-28-29(24-13-15-27(38-2)16-14-24)33-30(32-28)25-11-7-4-8-12-25/h3-16,26,31H,17-22H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyWCQVAWSYBDYEEQ-SANMLTNESA-N
MW545.71 g/mol
LogP4.34
Rot. Bonds11

About 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole

5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole (PubChem CID 24825373) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole.

Molecular Properties

Compound Name5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole
PubChem CID24825373
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H35N5O3S/c1-34(26-18-20-35(22-26)21-23-9-5-3-6-10-23)39(36,37)31-19-17-28-29(24-13-15-27(38-2)16-14-24)33-30(32-28)25-11-7-4-8-12-25/h3-16,26,31H,17-22H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyWCQVAWSYBDYEEQ-SANMLTNESA-N
XLogP4.34
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole?
The IUPAC name of 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole (CID 24825373) is 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole.
What is the SMILES notation for 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole?
The canonical SMILES for 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole is COc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole?
The InChIKey is WCQVAWSYBDYEEQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-34(26-18-20-35(22-26)21-23-9-5-3-6-10-23)39(36,37)31-19-17-28-29(24-13-15-27(38-2)16-14-24)33-30(32-28)25-11-7-4-8-12-25/h3-16,26,31H,17-22H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole?
5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole has a molecular weight of 545.71 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-phenyl-1H-imidazole is sourced from PubChem (CID 24825373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).