4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile

C24H24F2N2O5S2 — CID 25186926

IUPAC4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile
SMILESCC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C24H24F2N2O5S2/c1-2-15-11-17-18-13-33-23-20(26)8-7-19(25)22(23)24(18,10-9-21(17)28-35(15,31)32)34(29,30)16-5-3-14(12-27)4-6-16/h3-8,15,17-18,21,28H,2,9-11,13H2,1H3/t15-,17+,18+,21-,24+/m1/s1
InChIKeyPUMIRGMFFVZSOY-QOJWIFNCSA-N
MW522.60 g/mol
LogP3.39
Rot. Bonds3

About 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile

4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile (PubChem CID 25186926) has the molecular formula C24H24F2N2O5S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile
PubChem CID25186926
Molecular FormulaC24H24F2N2O5S2
Molecular Weight522.60 g/mol
Exact Mass522.11
IUPAC Name4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile
SMILESCC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C24H24F2N2O5S2/c1-2-15-11-17-18-13-33-23-20(26)8-7-19(25)22(23)24(18,10-9-21(17)28-35(15,31)32)34(29,30)16-5-3-14(12-27)4-6-16/h3-8,15,17-18,21,28H,2,9-11,13H2,1H3/t15-,17+,18+,21-,24+/m1/s1
InChIKeyPUMIRGMFFVZSOY-QOJWIFNCSA-N
XLogP3.39
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile (CID 25186926) is 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile is CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O.
What is the InChIKey of 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile?
The InChIKey is PUMIRGMFFVZSOY-QOJWIFNCSA-N. The full InChI is InChI=1S/C24H24F2N2O5S2/c1-2-15-11-17-18-13-33-23-20(26)8-7-19(25)22(23)24(18,10-9-21(17)28-35(15,31)32)34(29,30)16-5-3-14(12-27)4-6-16/h3-8,15,17-18,21,28H,2,9-11,13H2,1H3/t15-,17+,18+,21-,24+/m1/s1.
What are the key properties of 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile?
4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile has a molecular weight of 522.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 25186926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).