N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C46H57F4N9O5S — CID 177052940

About N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 177052940) has the molecular formula C46H57F4N9O5S and a molecular weight of 924.08 g/mol. Its IUPAC name is N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 177052940
• Molecular Formula: C46H57F4N9O5S
• Molecular Weight: 924.08 g/mol
• Exact Mass: 923.41
• IUPAC Name: N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NC4CCC(CN5CCC(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C46H57F4N9O5S/c1-45(2,62)28-59-27-33(24-52-59)42-38(46(48,49)50)25-51-44(55-42)53-40-13-11-36(23-39(40)47)65(63,64)56-34-7-3-29(4-8-34)26-57-19-15-30(16-20-57)31-17-21-58(22-18-31)35-9-5-32(6-10-35)37-12-14-41(60)54-43(37)61/h5-6,9-11,13,23-25,27,29-31,34,37,56,62H,3-4,7-8,12,14-22,26,28H2,1-2H3,(H,51,53,55)(H,54,60,61)
• InChIKey: RZISGPCFGSLVTP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 174.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.08
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 177052940) is N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NC4CCC(CN5CCC(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is RZISGPCFGSLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F4N9O5S/c1-45(2,62)28-59-27-33(24-52-59)42-38(46(48,49)50)25-51-44(55-42)53-40-13-11-36(23-39(40)47)65(63,64)56-34-7-3-29(4-8-34)26-57-19-15-30(16-20-57)31-17-21-58(22-18-31)35-9-5-32(6-10-35)37-12-14-41(60)54-43(37)61/h5-6,9-11,13,23-25,27,29-31,34,37,56,62H,3-4,7-8,12,14-22,26,28H2,1-2H3,(H,51,53,55)(H,54,60,61).

What are the key properties of N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 924.08 g/mol, XLogP of 7.00, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177052940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).