(1R,2S,7R,10S)-12,15-difluoro-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

C22H20F5NO5S2 — CID 46890098

IUPAC(1R,2S,7R,10S)-12,15-difluoro-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
SMILESO=S1(=O)CC[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)N1
InChIInChI=1S/C22H20F5NO5S2/c23-16-5-6-17(24)20-19(16)21(35(31,32)13-3-1-12(2-4-13)22(25,26)27)9-7-18-14(15(21)11-33-20)8-10-34(29,30)28-18/h1-6,14-15,18,28H,7-11H2/t14-,15-,18+,21-/m0/s1
InChIKeyQETXCOBCBHOXMZ-XHHGLIPKSA-N
MW537.53 g/mol
LogP3.76
Rot. Bonds2

About (1R,2S,7R,10S)-12,15-difluoro-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-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 46890098) has the molecular formula C22H20F5NO5S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is (1R,2S,7R,10S)-12,15-difluoro-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-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 CID46890098
Molecular FormulaC22H20F5NO5S2
Molecular Weight537.53 g/mol
Exact Mass537.07
IUPAC Name(1R,2S,7R,10S)-12,15-difluoro-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
SMILESO=S1(=O)CC[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)N1
InChIInChI=1S/C22H20F5NO5S2/c23-16-5-6-17(24)20-19(16)21(35(31,32)13-3-1-12(2-4-13)22(25,26)27)9-7-18-14(15(21)11-33-20)8-10-34(29,30)28-18/h1-6,14-15,18,28H,7-11H2/t14-,15-,18+,21-/m0/s1
InChIKeyQETXCOBCBHOXMZ-XHHGLIPKSA-N
XLogP3.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,7R,10S)-12,15-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S)-12,15-difluoro-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-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 46890098) is (1R,2S,7R,10S)-12,15-difluoro-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-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-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 O=S1(=O)CC[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)N1.
What is the InChIKey of (1R,2S,7R,10S)-12,15-difluoro-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 QETXCOBCBHOXMZ-XHHGLIPKSA-N. The full InChI is InChI=1S/C22H20F5NO5S2/c23-16-5-6-17(24)20-19(16)21(35(31,32)13-3-1-12(2-4-13)22(25,26)27)9-7-18-14(15(21)11-33-20)8-10-34(29,30)28-18/h1-6,14-15,18,28H,7-11H2/t14-,15-,18+,21-/m0/s1.
What are the key properties of (1R,2S,7R,10S)-12,15-difluoro-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-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 537.53 g/mol, XLogP of 3.76, 2 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-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 46890098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).