tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate

C28H30FN3O6S — CID 158648062

About tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 158648062) has the molecular formula C28H30FN3O6S and a molecular weight of 555.63 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 158648062
• Molecular Formula: C28H30FN3O6S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.18
• IUPAC Name: tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2CC(=O)C32CCC2)=CC1=O
• InChI: InChI=1S/C28H30FN3O6S/c1-27(2,3)38-26(35)32-12-9-18(15-25(32)34)30-23-14-19(31-39(36,37)20-7-5-17(29)6-8-20)13-22-21(23)16-24(33)28(22)10-4-11-28/h5-8,13-15,30-31H,4,9-12,16H2,1-3H3
• InChIKey: MFLXEOVXAWBVCH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 158648062) is tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2CC(=O)C32CCC2)=CC1=O.

What is the InChIKey of tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The InChIKey is MFLXEOVXAWBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6S/c1-27(2,3)38-26(35)32-12-9-18(15-25(32)34)30-23-14-19(31-39(36,37)20-7-5-17(29)6-8-20)13-22-21(23)16-24(33)28(22)10-4-11-28/h5-8,13-15,30-31H,4,9-12,16H2,1-3H3.

What are the key properties of tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[3H-indene-1,1'-cyclobutane]-4-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 158648062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).