2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O6S — CID 139465164

About 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465164) has the molecular formula C25H33F6N3O6S and a molecular weight of 617.61 g/mol. Its IUPAC name is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 139465164
• Molecular Formula: C25H33F6N3O6S
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCS(N)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O2S.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)8-9-27(22,25)26;2*3-2(4,5)1(6)7/h3-7,10,18-20,23H,2,8-9,11-15H2,1H3,(H2,22,25,26);2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1
• InChIKey: RYKXZYYBNLPTIV-QMQDQXFOSA-N
• XLogP: 3.48
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 139465164) is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCS(N)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RYKXZYYBNLPTIV-QMQDQXFOSA-N. The full InChI is InChI=1S/C21H31N3O2S.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)8-9-27(22,25)26;2*3-2(4,5)1(6)7/h3-7,10,18-20,23H,2,8-9,11-15H2,1H3,(H2,22,25,26);2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1.

What are the key properties of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).