N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide

C50H52Cl2N10O6S — CID 172511431

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide (PubChem CID 172511431) has the molecular formula C50H52Cl2N10O6S and a molecular weight of 992.00 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide
• PubChem CID: 172511431
• Molecular Formula: C50H52Cl2N10O6S
• Molecular Weight: 992.00 g/mol
• Exact Mass: 990.32
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(=O)(=O)C3CCN(C4CN(C5CN(c6ccnc7c6c6ccccc6n7C6CCC(=O)NC6=O)C5)C4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C50H52Cl2N10O6S/c1-50(2,33-23-31(25-53)46(40(52)24-33)67-22-17-51)32-7-9-37(10-8-32)68-30-34-13-18-55-49(56-34)58-69(65,66)38-15-20-59(21-16-38)35-26-60(27-35)36-28-61(29-36)42-14-19-54-47-45(42)39-5-3-4-6-41(39)62(47)43-11-12-44(63)57-48(43)64/h3-10,13-14,18-19,23-24,35-36,38,43H,11-12,15-17,20-22,26-30H2,1-2H3,(H,55,56,58)(H,57,63,64)
• InChIKey: DNEIWDICTDCSBW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 187.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.00
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide (CID 172511431) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(=O)(=O)C3CCN(C4CN(C5CN(c6ccnc7c6c6ccccc6n7C6CCC(=O)NC6=O)C5)C4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide?

The InChIKey is DNEIWDICTDCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52Cl2N10O6S/c1-50(2,33-23-31(25-53)46(40(52)24-33)67-22-17-51)32-7-9-37(10-8-32)68-30-34-13-18-55-49(56-34)58-69(65,66)38-15-20-59(21-16-38)35-26-60(27-35)36-28-61(29-36)42-14-19-54-47-45(42)39-5-3-4-6-41(39)62(47)43-11-12-44(63)57-48(43)64/h3-10,13-14,18-19,23-24,35-36,38,43H,11-12,15-17,20-22,26-30H2,1-2H3,(H,55,56,58)(H,57,63,64).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide has a molecular weight of 992.00 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-[1-[1-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]azetidin-3-yl]azetidin-3-yl]piperidine-4-sulfonamide is sourced from PubChem (CID 172511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).