1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C41H49N5O11S2 — CID 121255607

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 121255607) has the molecular formula C41H49N5O11S2 and a molecular weight of 852.00 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 121255607
• Molecular Formula: C41H49N5O11S2
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.29
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)CCOCCOCCO
• InChI: InChI=1S/C41H49N5O11S2/c1-41(2,3)27-23-33(39(54-5)34(24-27)46-58(6,49)50)45-40(48)44-32-12-13-35(31-10-8-7-9-30(31)32)57-29-15-16-42-38(26-29)43-28-11-14-37(36(25-28)53-4)59(51,52)22-21-56-20-19-55-18-17-47/h7-16,23-26,46-47H,17-22H2,1-6H3,(H,42,43)(H2,44,45,48)
• InChIKey: FWAKQDXLCUPALU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 212.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 121255607) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)CCOCCOCCO.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is FWAKQDXLCUPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O11S2/c1-41(2,3)27-23-33(39(54-5)34(24-27)46-58(6,49)50)45-40(48)44-32-12-13-35(31-10-8-7-9-30(31)32)57-29-15-16-42-38(26-29)43-28-11-14-37(36(25-28)53-4)59(51,52)22-21-56-20-19-55-18-17-47/h7-16,23-26,46-47H,17-22H2,1-6H3,(H,42,43)(H2,44,45,48).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 852.00 g/mol, XLogP of 6.90, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 121255607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).