4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

C27H31ClN6O3S — CID 22958667

About 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (PubChem CID 22958667) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
• PubChem CID: 22958667
• Molecular Formula: C27H31ClN6O3S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.19
• IUPAC Name: 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
• SMILES: CS(=O)(=O)N1CCN(CCc2cccc(Cl)c2)CC1C(=O)NCCc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C27H31ClN6O3S/c1-38(36,37)34-14-13-32(12-10-21-3-2-4-24(28)15-21)19-26(34)27(35)31-11-9-25-17-30-20-33(25)18-23-7-5-22(16-29)6-8-23/h2-8,15,17,20,26H,9-14,18-19H2,1H3,(H,31,35)
• InChIKey: JYJKKCSXJWFFRR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?

The IUPAC name of 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (CID 22958667) is 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.

What is the SMILES notation for 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?

The canonical SMILES for 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is CS(=O)(=O)N1CCN(CCc2cccc(Cl)c2)CC1C(=O)NCCc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?

The InChIKey is JYJKKCSXJWFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-38(36,37)34-14-13-32(12-10-21-3-2-4-24(28)15-21)19-26(34)27(35)31-11-9-25-17-30-20-33(25)18-23-7-5-22(16-29)6-8-23/h2-8,15,17,20,26H,9-14,18-19H2,1H3,(H,31,35).

What are the key properties of 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?

4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 22958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).