N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide

C50H48Cl3FN6O8S2 — CID 169251932

About N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 169251932) has the molecular formula C50H48Cl3FN6O8S2 and a molecular weight of 1050.46 g/mol. Its IUPAC name is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
• PubChem CID: 169251932
• Molecular Formula: C50H48Cl3FN6O8S2
• Molecular Weight: 1050.46 g/mol
• Exact Mass: 1048.20
• IUPAC Name: N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
• SMILES: CC(CCC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(CCO)c(C#N)c1
• InChI: InChI=1S/C50H48Cl3FN6O8S2/c1-49(37-24-33(28-55)42(17-22-61)43(52)26-37,35-10-14-41(15-11-35)68-31-39-16-21-57-48(58-39)60-70(4,64)65)18-19-50(2,38-25-34(29-56)47(44(53)27-38)66-23-20-51)36-8-12-40(13-9-36)67-30-32-6-5-7-45(46(32)54)59-69(3,62)63/h5-16,21,24-27,59,61H,17-20,22-23,30-31H2,1-4H3,(H,57,58,60)
• InChIKey: LKVJQXZXQVDJKZ-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 213.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.46
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (CID 169251932) is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is CC(CCC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(CCO)c(C#N)c1.

What is the InChIKey of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?

The InChIKey is LKVJQXZXQVDJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48Cl3FN6O8S2/c1-49(37-24-33(28-55)42(17-22-61)43(52)26-37,35-10-14-41(15-11-35)68-31-39-16-21-57-48(58-39)60-70(4,64)65)18-19-50(2,38-25-34(29-56)47(44(53)27-38)66-23-20-51)36-8-12-40(13-9-36)67-30-32-6-5-7-45(46(32)54)59-69(3,62)63/h5-16,21,24-27,59,61H,17-20,22-23,30-31H2,1-4H3,(H,57,58,60).

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

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 1050.46 g/mol, XLogP of 9.81, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[3-chloro-5-cyano-4-(2-hydroxyethyl)phenyl]-5-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 169251932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).