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

C23H22ClF2NO7S2 — CID 58252259

IUPAC2-[(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
SMILESO=C(O)C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C23H22ClF2NO7S2/c24-12-1-3-13(4-2-12)35(30,31)23-8-7-19-15(9-14(10-20(28)29)36(32,33)27-19)16(23)11-34-22-18(26)6-5-17(25)21(22)23/h1-6,14-16,19,27H,7-11H2,(H,28,29)/t14-,15-,16-,19+,23-/m0/s1
InChIKeyVRXRRDCAONGCJF-SOHUWHGYSA-N
MW562.01 g/mol
LogP3.24
Rot. Bonds4

About 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

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 (PubChem CID 58252259) has the molecular formula C23H22ClF2NO7S2 and a molecular weight of 562.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID58252259
Molecular FormulaC23H22ClF2NO7S2
Molecular Weight562.01 g/mol
Exact Mass561.05
IUPAC Name2-[(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
SMILESO=C(O)C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C23H22ClF2NO7S2/c24-12-1-3-13(4-2-12)35(30,31)23-8-7-19-15(9-14(10-20(28)29)36(32,33)27-19)16(23)11-34-22-18(26)6-5-17(25)21(22)23/h1-6,14-16,19,27H,7-11H2,(H,28,29)/t14-,15-,16-,19+,23-/m0/s1
InChIKeyVRXRRDCAONGCJF-SOHUWHGYSA-N
XLogP3.24
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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,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
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
(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
(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
(1R,2S,7R,10S)-10-(4-chlorophenyl)sulfonyl-6-ethyl-12,15-difluoro-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 58252220
(1S,2S,4R,7R,10S)-10-[(4-chlorophenyl)methyl]-4-ethyl-12,15-difluoro-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 58252207
(2R,3aS,3bR,9bS,11aR)-9b-(4-chlorophenyl)sulfonyl-6,9-difluoro-2-methyl-2,3,3a,3b,4,10,11,11a-octahydro-[1]benzofuro[4,5-c]chromene
CID 58252205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is VRXRRDCAONGCJF-SOHUWHGYSA-N. The full InChI is InChI=1S/C23H22ClF2NO7S2/c24-12-1-3-13(4-2-12)35(30,31)23-8-7-19-15(9-14(10-20(28)29)36(32,33)27-19)16(23)11-34-22-18(26)6-5-17(25)21(22)23/h1-6,14-16,19,27H,7-11H2,(H,28,29)/t14-,15-,16-,19+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.01 g/mol, XLogP of 3.24, 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)-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 is sourced from PubChem (CID 58252259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).