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

C37H40N4O8S2 — CID 162178527

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 162178527) has the molecular formula C37H40N4O8S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 162178527
• Molecular Formula: C37H40N4O8S2
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.23
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)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(C)(=O)=O
• InChI: InChI=1S/C37H40N4O8S2/c1-37(2,3)24-20-30(35(48-5)31(21-24)41-51(7,45)46)40-36(42)39-29-13-14-32(28-11-9-8-10-27(28)29)49-26-16-17-38-25(22-26)18-23-12-15-34(50(6,43)44)33(19-23)47-4/h8-17,19-22,41H,18H2,1-7H3,(H2,39,40,42)
• InChIKey: ZOSFAVLGPAEWKI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 162178527) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)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(C)(=O)=O.

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

The InChIKey is ZOSFAVLGPAEWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O8S2/c1-37(2,3)24-20-30(35(48-5)31(21-24)41-51(7,45)46)40-36(42)39-29-13-14-32(28-11-9-8-10-27(28)29)49-26-16-17-38-25(22-26)18-23-12-15-34(50(6,43)44)33(19-23)47-4/h8-17,19-22,41H,18H2,1-7H3,(H2,39,40,42).

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 732.88 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 162178527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).