N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C41H39ClN10O8S — CID 155145062

About N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 155145062) has the molecular formula C41H39ClN10O8S and a molecular weight of 867.34 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 155145062
• Molecular Formula: C41H39ClN10O8S
• Molecular Weight: 867.34 g/mol
• Exact Mass: 866.24
• IUPAC Name: N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(C#N)c1
• InChI: InChI=1S/C41H39ClN10O8S/c1-41(2,25-8-10-29(11-9-25)60-23-27-14-15-44-40(46-27)49-61(3,57)58)26-18-24(20-43)36(31(42)19-26)59-17-5-16-51-22-28(48-50-51)21-45-32-7-4-6-30-35(32)39(56)52(38(30)55)33-12-13-34(53)47-37(33)54/h4,6-11,14-15,18-19,22,33,45H,5,12-13,16-17,21,23H2,1-3H3,(H,44,46,49)(H,47,53,54)
• InChIKey: DCIFFYYCPOZYCV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 240.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.34
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 155145062) is N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is DCIFFYYCPOZYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN10O8S/c1-41(2,25-8-10-29(11-9-25)60-23-27-14-15-44-40(46-27)49-61(3,57)58)26-18-24(20-43)36(31(42)19-26)59-17-5-16-51-22-28(48-50-51)21-45-32-7-4-6-30-35(32)39(56)52(38(30)55)33-12-13-34(53)47-37(33)54/h4,6-11,14-15,18-19,22,33,45H,5,12-13,16-17,21,23H2,1-3H3,(H,44,46,49)(H,47,53,54).

What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 867.34 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-5-cyano-4-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 155145062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).