N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C43H50N10O7S — CID 167418541

About N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 167418541) has the molecular formula C43H50N10O7S and a molecular weight of 851.00 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 167418541
• Molecular Formula: C43H50N10O7S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.36
• IUPAC Name: N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C43H50N10O7S/c1-27-26-45-42(49-38(27)46-29-9-7-10-31(25-29)61(59,60)50-43(2,3)4)47-28-14-16-30(17-15-28)51-21-23-52(24-22-51)36(55)13-5-6-20-44-33-12-8-11-32-37(33)41(58)53(40(32)57)34-18-19-35(54)48-39(34)56/h7-12,14-17,25-26,34,44,50H,5-6,13,18-24H2,1-4H3,(H,48,54,56)(H2,45,46,47,49)
• InChIKey: UHNOKFSHHBOJTN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 215.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 167418541) is N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is UHNOKFSHHBOJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O7S/c1-27-26-45-42(49-38(27)46-29-9-7-10-31(25-29)61(59,60)50-43(2,3)4)47-28-14-16-30(17-15-28)51-21-23-52(24-22-51)36(55)13-5-6-20-44-33-12-8-11-32-37(33)41(58)53(40(32)57)34-18-19-35(54)48-39(34)56/h7-12,14-17,25-26,34,44,50H,5-6,13,18-24H2,1-4H3,(H,48,54,56)(H2,45,46,47,49).

What are the key properties of N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 851.00 g/mol, XLogP of 4.68, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167418541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).