1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C44H54N6O9S2 — CID 159427594

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 159427594) has the molecular formula C44H54N6O9S2 and a molecular weight of 875.08 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 159427594
• Molecular Formula: C44H54N6O9S2
• Molecular Weight: 875.08 g/mol
• Exact Mass: 874.34
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)N(C)CCCN1CCOCC1
• InChI: InChI=1S/C44H54N6O9S2/c1-44(2,3)31-27-37(42(57-6)38(28-31)48-60(7,52)53)47-43(51)46-36-14-15-39(35-12-9-8-11-34(35)36)59-33-17-18-45-32(29-33)25-30-13-16-41(40(26-30)56-5)61(54,55)49(4)19-10-20-50-21-23-58-24-22-50/h8-9,11-18,26-29,48H,10,19-25H2,1-7H3,(H2,46,47,51)
• InChIKey: LQOHYBVJLUGILI-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 177.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.08
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 159427594) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)N(C)CCCN1CCOCC1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is LQOHYBVJLUGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O9S2/c1-44(2,3)31-27-37(42(57-6)38(28-31)48-60(7,52)53)47-43(51)46-36-14-15-39(35-12-9-8-11-34(35)36)59-33-17-18-45-32(29-33)25-30-13-16-41(40(26-30)56-5)61(54,55)49(4)19-10-20-50-21-23-58-24-22-50/h8-9,11-18,26-29,48H,10,19-25H2,1-7H3,(H2,46,47,51).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 875.08 g/mol, XLogP of 7.29, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 159427594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).