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

C24H22F5NO7S2 — CID 58252250

IUPAC2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
SMILESO=C(O)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
InChIInChI=1S/C24H22F5NO7S2/c25-17-5-6-18(26)22-21(17)23(38(33,34)13-3-1-12(2-4-13)24(27,28)29)8-7-19-15(16(23)11-37-22)9-14(10-20(31)32)39(35,36)30-19/h1-6,14-16,19,30H,7-11H2,(H,31,32)/t14-,15-,16-,19+,23-/m0/s1
InChIKeyDJSHMXPDMDIRQY-SOHUWHGYSA-N
MW595.56 g/mol
LogP3.61
Rot. Bonds4

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

2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid (PubChem CID 58252250) has the molecular formula C24H22F5NO7S2 and a molecular weight of 595.56 g/mol. Its IUPAC name is 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
PubChem CID58252250
Molecular FormulaC24H22F5NO7S2
Molecular Weight595.56 g/mol
Exact Mass595.08
IUPAC Name2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
SMILESO=C(O)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
InChIInChI=1S/C24H22F5NO7S2/c25-17-5-6-18(26)22-21(17)23(38(33,34)13-3-1-12(2-4-13)24(27,28)29)8-7-19-15(16(23)11-37-22)9-14(10-20(31)32)39(35,36)30-19/h1-6,14-16,19,30H,7-11H2,(H,31,32)/t14-,15-,16-,19+,23-/m0/s1
InChIKeyDJSHMXPDMDIRQY-SOHUWHGYSA-N
XLogP3.61
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(1R,2S,4S,7R,10S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-5,5-dioxo-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid
CID 58252259
2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone
CID 25189135
(1R,2R,4S,7S,10S)-12,15-difluoro-4-(methoxymethyl)-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 25189136
(1R,2S,4R,7R,10S)-12,15-difluoro-4-(3-phenylpropyl)-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;methane
CID 159184804
(1R,4S,7R,10S)-12,15-difluoro-4-(2-pyrrolidin-1-ylethyl)-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 161072498
(1S,2R,4R,7S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-4-propyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 25187781
(1R,2S,4R,7R,10S)-10-(4-chlorophenyl)sulfonyl-12,15-difluoro-4-propyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 58252286
(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
CID 159413503
(6aR,7R,8R,10aS)-1,4-difluoro-7-(hydroxymethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950137
(1R,2S,7R,10S)-10-(benzenesulfonyl)-12,15-difluoro-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide;ethane
CID 123471066
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
CID 70316175
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
CID 58950048

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid?
The IUPAC name of 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid (CID 58252250) is 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid is O=C(O)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 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid?
The InChIKey is DJSHMXPDMDIRQY-SOHUWHGYSA-N. The full InChI is InChI=1S/C24H22F5NO7S2/c25-17-5-6-18(26)22-21(17)23(38(33,34)13-3-1-12(2-4-13)24(27,28)29)8-7-19-15(16(23)11-37-22)9-14(10-20(31)32)39(35,36)30-19/h1-6,14-16,19,30H,7-11H2,(H,31,32)/t14-,15-,16-,19+,23-/m0/s1.
What are the key properties of 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid?
2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid has a molecular weight of 595.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S,7R,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]acetic acid is sourced from PubChem (CID 58252250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).