N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide

C47H46Cl3N9O7S2 — CID 155154695

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 155154695) has the molecular formula C47H46Cl3N9O7S2 and a molecular weight of 1019.43 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 155154695
• Molecular Formula: C47H46Cl3N9O7S2
• Molecular Weight: 1019.43 g/mol
• Exact Mass: 1017.20
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CCOc1c(Cl)cc(C(C)(CC(C)(c2ccc(NCc3ccnc(NS(C)(=O)=O)n3)cc2)c2cc(Cl)c(OCCCl)c(C#N)c2)c2ccc(OCc3ccnc(NS(C)(=O)=O)n3)cc2)cc1C#N
• InChI: InChI=1S/C47H46Cl3N9O7S2/c1-6-64-42-30(25-51)21-34(23-40(42)49)47(3,33-9-13-39(14-10-33)66-28-38-16-19-54-45(57-38)59-68(5,62)63)29-46(2,35-22-31(26-52)43(41(50)24-35)65-20-17-48)32-7-11-36(12-8-32)55-27-37-15-18-53-44(56-37)58-67(4,60)61/h7-16,18-19,21-24,55H,6,17,20,27-29H2,1-5H3,(H,53,56,58)(H,54,57,59)
• InChIKey: CPOKFQFMAUFUFV-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 231.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.43
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (CID 155154695) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is CCOc1c(Cl)cc(C(C)(CC(C)(c2ccc(NCc3ccnc(NS(C)(=O)=O)n3)cc2)c2cc(Cl)c(OCCCl)c(C#N)c2)c2ccc(OCc3ccnc(NS(C)(=O)=O)n3)cc2)cc1C#N.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is CPOKFQFMAUFUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46Cl3N9O7S2/c1-6-64-42-30(25-51)21-34(23-40(42)49)47(3,33-9-13-39(14-10-33)66-28-38-16-19-54-45(57-38)59-68(5,62)63)29-46(2,35-22-31(26-52)43(41(50)24-35)65-20-17-48)32-7-11-36(12-8-32)55-27-37-15-18-53-44(56-37)58-67(4,60)61/h7-16,18-19,21-24,55H,6,17,20,27-29H2,1-5H3,(H,53,56,58)(H,54,57,59).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 1019.43 g/mol, XLogP of 8.97, 21 rotatable bonds, 3 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]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 155154695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).