3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide

C32H36N4O6S — CID 23505788

About 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide

3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide (PubChem CID 23505788) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide
• PubChem CID: 23505788
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3cccc(C(=O)N(C)C)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H36N4O6S/c1-32(2,3)21-18-26(29(41-6)27(19-21)35-43(7,39)40)34-31(38)33-25-15-16-28(24-14-9-8-13-23(24)25)42-22-12-10-11-20(17-22)30(37)36(4)5/h8-19,35H,1-7H3,(H2,33,34,38)
• InChIKey: QVTYDJSZNNTBRA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide (CID 23505788) is 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide is COc1c(NC(=O)Nc2ccc(Oc3cccc(C(=O)N(C)C)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide?

The InChIKey is QVTYDJSZNNTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-32(2,3)21-18-26(29(41-6)27(19-21)35-43(7,39)40)34-31(38)33-25-15-16-28(24-14-9-8-13-23(24)25)42-22-12-10-11-20(17-22)30(37)36(4)5/h8-19,35H,1-7H3,(H2,33,34,38).

What are the key properties of 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide?

3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 604.73 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 23505788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).