2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

C25H27Cl2N7O2S2 — CID 59811098

About 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (PubChem CID 59811098) has the molecular formula C25H27Cl2N7O2S2 and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.

Molecular Properties

• Compound Name: 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
• PubChem CID: 59811098
• Molecular Formula: C25H27Cl2N7O2S2
• Molecular Weight: 592.58 g/mol
• Exact Mass: 591.10
• IUPAC Name: 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
• SMILES: CN(C1CCN(Cc2ccc(Cl)c(Cl)c2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1
• InChI: InChI=1S/C25H27Cl2N7O2S2/c1-33(18-7-11-34(16-18)15-17-4-5-20(26)21(27)13-17)38(35,36)30-8-6-19-24(22-14-28-9-10-29-22)31-32-25(19)23-3-2-12-37-23/h2-5,9-10,12-14,18,30H,6-8,11,15-16H2,1H3,(H,31,32)
• InChIKey: LSTFILQBRMPCPI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (CID 59811098) is 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.

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

The canonical SMILES for 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is CN(C1CCN(Cc2ccc(Cl)c(Cl)c2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1.

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

The InChIKey is LSTFILQBRMPCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2S2/c1-33(18-7-11-34(16-18)15-17-4-5-20(26)21(27)13-17)38(35,36)30-8-6-19-24(22-14-28-9-10-29-22)31-32-25(19)23-3-2-12-37-23/h2-5,9-10,12-14,18,30H,6-8,11,15-16H2,1H3,(H,31,32).

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

2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine has a molecular weight of 592.58 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is sourced from PubChem (CID 59811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).