(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide

C25H26F5NO5S2 — CID 46890140

About (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide

(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide (PubChem CID 46890140) has the molecular formula C25H26F5NO5S2 and a molecular weight of 579.61 g/mol. Its IUPAC name is (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide.

Molecular Properties

• Compound Name: (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
• PubChem CID: 46890140
• Molecular Formula: C25H26F5NO5S2
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.12
• IUPAC Name: (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
• SMILES: CCCC1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
• InChI: InChI=1S/C25H26F5NO5S2/c1-2-3-16-12-17-18-13-36-23-20(27)9-8-19(26)22(23)24(18,11-10-21(17)31-38(16,34)35)37(32,33)15-6-4-14(5-7-15)25(28,29)30/h4-9,16-18,21,31H,2-3,10-13H2,1H3/t16?,17-,18-,21+,24-/m0/s1
• InChIKey: HHXMSILSHRQBFK-HRCYLSKSSA-N
• XLogP: 4.93
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide?

The IUPAC name of (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide (CID 46890140) is (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide.

What is the SMILES notation for (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide?

The canonical SMILES for (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide is CCCC1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O.

What is the InChIKey of (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide?

The InChIKey is HHXMSILSHRQBFK-HRCYLSKSSA-N. The full InChI is InChI=1S/C25H26F5NO5S2/c1-2-3-16-12-17-18-13-36-23-20(27)9-8-19(26)22(23)24(18,11-10-21(17)31-38(16,34)35)37(32,33)15-6-4-14(5-7-15)25(28,29)30/h4-9,16-18,21,31H,2-3,10-13H2,1H3/t16?,17-,18-,21+,24-/m0/s1.

What are the key properties of (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide?

(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide has a molecular weight of 579.61 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide is sourced from PubChem (CID 46890140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).