(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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

C23H22F5NO5S2 — CID 46869193

IUPAC(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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
SMILESC[C@@H]1C[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
InChIInChI=1S/C23H22F5NO5S2/c1-12-10-15-16-11-34-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-36(12,32)33)35(30,31)14-4-2-13(3-5-14)23(26,27)28/h2-7,12,15-16,19,29H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1
InChIKeyAUOLDENOEKVWQS-XOCNHOQBSA-N
MW551.56 g/mol
LogP4.15
Rot. Bonds2

About (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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 46869193) has the molecular formula C23H22F5NO5S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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 CID46869193
Molecular FormulaC23H22F5NO5S2
Molecular Weight551.56 g/mol
Exact Mass551.09
IUPAC Name(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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
SMILESC[C@@H]1C[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
InChIInChI=1S/C23H22F5NO5S2/c1-12-10-15-16-11-34-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-36(12,32)33)35(30,31)14-4-2-13(3-5-14)23(26,27)28/h2-7,12,15-16,19,29H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1
InChIKeyAUOLDENOEKVWQS-XOCNHOQBSA-N
XLogP4.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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 46869193) is (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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 C[C@@H]1C[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,4R,7R,10S)-12,15-difluoro-4-methyl-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 AUOLDENOEKVWQS-XOCNHOQBSA-N. The full InChI is InChI=1S/C23H22F5NO5S2/c1-12-10-15-16-11-34-21-18(25)7-6-17(24)20(21)22(16,9-8-19(15)29-36(12,32)33)35(30,31)14-4-2-13(3-5-14)23(26,27)28/h2-7,12,15-16,19,29H,8-11H2,1H3/t12-,15+,16+,19-,22+/m1/s1.
What are the key properties of (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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,4R,7R,10S)-12,15-difluoro-4-methyl-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 551.56 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-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 46869193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).