N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C32H44ClN5O4S — CID 69429957

About N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 69429957) has the molecular formula C32H44ClN5O4S and a molecular weight of 630.26 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• PubChem CID: 69429957
• Molecular Formula: C32H44ClN5O4S
• Molecular Weight: 630.26 g/mol
• Exact Mass: 629.28
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• SMILES: CS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
• InChI: InChI=1S/C32H44ClN5O4S/c1-43(41,42)35-22-30(24-7-3-2-4-8-24)37-15-17-38(18-16-37)32(40)29(19-23-11-13-26(33)14-12-23)36-31(39)20-28-27-10-6-5-9-25(27)21-34-28/h5-6,9-14,24,28-30,34-35H,2-4,7-8,15-22H2,1H3,(H,36,39)
• InChIKey: QLGXDOMAQKGYRK-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 69429957) is N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is CS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The InChIKey is QLGXDOMAQKGYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN5O4S/c1-43(41,42)35-22-30(24-7-3-2-4-8-24)37-15-17-38(18-16-37)32(40)29(19-23-11-13-26(33)14-12-23)36-31(39)20-28-27-10-6-5-9-25(27)21-34-28/h5-6,9-14,24,28-30,34-35H,2-4,7-8,15-22H2,1H3,(H,36,39).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 630.26 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 69429957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).