tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate

C28H36FN3O4S — CID 59988346

About tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate (PubChem CID 59988346) has the molecular formula C28H36FN3O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate
• PubChem CID: 59988346
• Molecular Formula: C28H36FN3O4S
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.24
• IUPAC Name: tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate
• SMILES: CN(CCCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)CCNS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H36FN3O4S/c1-28(2,3)36-27(33)30-20-24-12-11-21(18-26(24)29)8-7-16-32(4)17-15-31-37(34,35)25-14-13-22-9-5-6-10-23(22)19-25/h5-6,9-14,18-19,31H,7-8,15-17,20H2,1-4H3,(H,30,33)
• InChIKey: WCWGJLSSLFBCMV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate (CID 59988346) is tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate is CN(CCCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1)CCNS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate?

The InChIKey is WCWGJLSSLFBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4S/c1-28(2,3)36-27(33)30-20-24-12-11-21(18-26(24)29)8-7-16-32(4)17-15-31-37(34,35)25-14-13-22-9-5-6-10-23(22)19-25/h5-6,9-14,18-19,31H,7-8,15-17,20H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59988346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).