5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

C27H29Cl2N5O3S2 — CID 24825375

About 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 24825375) has the molecular formula C27H29Cl2N5O3S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.

Molecular Properties

• Compound Name: 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
• PubChem CID: 24825375
• Molecular Formula: C27H29Cl2N5O3S2
• Molecular Weight: 606.60 g/mol
• Exact Mass: 605.11
• IUPAC Name: 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
• SMILES: COc1ccc(-c2nc(-c3cccs3)[nH]c2CCNS(=O)(=O)N(C)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2)cc1
• InChI: InChI=1S/C27H29Cl2N5O3S2/c1-33(20-12-14-34(17-20)19-7-10-22(28)23(29)16-19)39(35,36)30-13-11-24-26(18-5-8-21(37-2)9-6-18)32-27(31-24)25-4-3-15-38-25/h3-10,15-16,20,30H,11-14,17H2,1-2H3,(H,31,32)/t20-/m1/s1
• InChIKey: CKFVZVGMTSXQFS-HXUWFJFHSA-N
• XLogP: 5.71
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?

The IUPAC name of 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 24825375) is 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.

What is the SMILES notation for 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?

The canonical SMILES for 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is COc1ccc(-c2nc(-c3cccs3)[nH]c2CCNS(=O)(=O)N(C)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2)cc1.

What is the InChIKey of 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?

The InChIKey is CKFVZVGMTSXQFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3S2/c1-33(20-12-14-34(17-20)19-7-10-22(28)23(29)16-19)39(35,36)30-13-11-24-26(18-5-8-21(37-2)9-6-18)32-27(31-24)25-4-3-15-38-25/h3-10,15-16,20,30H,11-14,17H2,1-2H3,(H,31,32)/t20-/m1/s1.

What are the key properties of 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?

5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 606.60 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[[(3R)-1-(3,4-dichlorophenyl)pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 24825375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).