(1R,2S,4R,7R,10S)-4-ethyl-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

C24H24F5NO5S2 — CID 46871825

IUPAC(1R,2S,4R,7R,10S)-4-ethyl-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
SMILESCC[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/C24H24F5NO5S2/c1-2-14-11-16-17-12-35-22-19(26)8-7-18(25)21(22)23(17,10-9-20(16)30-37(14,33)34)36(31,32)15-5-3-13(4-6-15)24(27,28)29/h3-8,14,16-17,20,30H,2,9-12H2,1H3/t14-,16+,17+,20-,23+/m1/s1
InChIKeyAUQBDVFQGQPNMV-ZTJBWJTDSA-N
MW565.58 g/mol
LogP4.54
Rot. Bonds3

About (1R,2S,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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 46871825) has the molecular formula C24H24F5NO5S2 and a molecular weight of 565.58 g/mol. Its IUPAC name is (1R,2S,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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 CID46871825
Molecular FormulaC24H24F5NO5S2
Molecular Weight565.58 g/mol
Exact Mass565.10
IUPAC Name(1R,2S,4R,7R,10S)-4-ethyl-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
SMILESCC[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/C24H24F5NO5S2/c1-2-14-11-16-17-12-35-22-19(26)8-7-18(25)21(22)23(17,10-9-20(16)30-37(14,33)34)36(31,32)15-5-3-13(4-6-15)24(27,28)29/h3-8,14,16-17,20,30H,2,9-12H2,1H3/t14-,16+,17+,20-,23+/m1/s1
InChIKeyAUQBDVFQGQPNMV-ZTJBWJTDSA-N
XLogP4.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4R,7R,10S)-4-ethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)ethanesulfonamide
CID 16654966
(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46869193
(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890140
(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165995
4-[[(1R,2S,4R,7R,10S)-4-ethyl-12,15-difluoro-5,5-dioxo-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-10-yl]sulfonyl]benzonitrile
CID 25186926
N-((6aR,8R,10aS)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl)-1,1,1-trifluoromethanesulfonamide
CID 46866390
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
CID 46871757
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758
(1R,2S,7R,10S)-12,15-difluoro-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890098
(1R,2S,7R,10S)-12,15-difluoro-4-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890141
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 46890934
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]ethanesulfonamide
CID 46890989

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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 46871825) is (1R,2S,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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 CC[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)-4-ethyl-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 AUQBDVFQGQPNMV-ZTJBWJTDSA-N. The full InChI is InChI=1S/C24H24F5NO5S2/c1-2-14-11-16-17-12-35-22-19(26)8-7-18(25)21(22)23(17,10-9-20(16)30-37(14,33)34)36(31,32)15-5-3-13(4-6-15)24(27,28)29/h3-8,14,16-17,20,30H,2,9-12H2,1H3/t14-,16+,17+,20-,23+/m1/s1.
What are the key properties of (1R,2S,4R,7R,10S)-4-ethyl-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,4R,7R,10S)-4-ethyl-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 565.58 g/mol, XLogP of 4.54, 3 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)-4-ethyl-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 46871825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).