3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C43H47N9O8S — CID 170545809

About 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 170545809) has the molecular formula C43H47N9O8S and a molecular weight of 849.97 g/mol. Its IUPAC name is 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 170545809
• Molecular Formula: C43H47N9O8S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.33
• IUPAC Name: 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CCN(CCCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)c12
• InChI: InChI=1S/C43H47N9O8S/c1-59-36-23-29(27-51-16-4-14-44-51)24-37-39(36)40(46-60-37)47-61(57,58)32-7-2-6-30(25-32)50-21-19-48(20-22-50)15-3-5-28-12-17-49(18-13-28)31-8-9-33-34(26-31)43(56)52(42(33)55)35-10-11-38(53)45-41(35)54/h2,4,6-9,14,16,23-26,28,35H,3,5,10-13,15,17-22,27H2,1H3,(H,46,47)(H,45,53,54)
• InChIKey: KIUYWPHARCOCQE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 192.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 170545809) is 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CCN(CCCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)c12.

What is the InChIKey of 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is KIUYWPHARCOCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O8S/c1-59-36-23-29(27-51-16-4-14-44-51)24-37-39(36)40(46-60-37)47-61(57,58)32-7-2-6-30(25-32)50-21-19-48(20-22-50)15-3-5-28-12-17-49(18-13-28)31-8-9-33-34(26-31)43(56)52(42(33)55)35-10-11-38(53)45-41(35)54/h2,4,6-9,14,16,23-26,28,35H,3,5,10-13,15,17-22,27H2,1H3,(H,46,47)(H,45,53,54).

What are the key properties of 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 849.97 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]propyl]piperazin-1-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 170545809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).