methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C26H30FN3O6S — CID 90088356

About methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 90088356) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• PubChem CID: 90088356
• Molecular Formula: C26H30FN3O6S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.18
• IUPAC Name: methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• SMILES: CCN1CCC[C@H]1C(=O)NCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21
• InChI: InChI=1S/C26H30FN3O6S/c1-3-30-10-4-5-21(30)25(31)28-13-15-11-17(27)6-9-22(15)37(33,34)29-20-8-7-18-19-12-16(19)14-36-24(18)23(20)26(32)35-2/h6-9,11,16,19,21,29H,3-5,10,12-14H2,1-2H3,(H,28,31)/t16?,19?,21-/m0/s1
• InChIKey: KGLZVSNLALNGBB-IOYBJCICSA-N
• XLogP: 3.01
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The IUPAC name of methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 90088356) is methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

What is the SMILES notation for methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The canonical SMILES for methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is CCN1CCC[C@H]1C(=O)NCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21.

What is the InChIKey of methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The InChIKey is KGLZVSNLALNGBB-IOYBJCICSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-3-30-10-4-5-21(30)25(31)28-13-15-11-17(27)6-9-22(15)37(33,34)29-20-8-7-18-19-12-16(19)14-36-24(18)23(20)26(32)35-2/h6-9,11,16,19,21,29H,3-5,10,12-14H2,1-2H3,(H,28,31)/t16?,19?,21-/m0/s1.

What are the key properties of methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 90088356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).