(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

C24H26ClF2NO3S — CID 58252207

IUPAC(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
SMILESCC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(Cc4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C24H26ClF2NO3S/c1-2-16-11-17-18-13-31-23-20(27)8-7-19(26)22(23)24(18,10-9-21(17)28-32(16,29)30)12-14-3-5-15(25)6-4-14/h3-8,16-18,21,28H,2,9-13H2,1H3/t16-,17+,18+,21-,24+/m1/s1
InChIKeyYALMZAIAURYATC-JZHQAKKZSA-N
MW481.99 g/mol
LogP4.99
Rot. Bonds3

About (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

(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 (PubChem CID 58252207) has the molecular formula C24H26ClF2NO3S and a molecular weight of 481.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58252207
Molecular FormulaC24H26ClF2NO3S
Molecular Weight481.99 g/mol
Exact Mass481.13
IUPAC Name(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
SMILESCC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(Cc4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIInChI=1S/C24H26ClF2NO3S/c1-2-16-11-17-18-13-31-23-20(27)8-7-19(26)22(23)24(18,10-9-21(17)28-32(16,29)30)12-14-3-5-15(25)6-4-14/h3-8,16-18,21,28H,2,9-13H2,1H3/t16-,17+,18+,21-,24+/m1/s1
InChIKeyYALMZAIAURYATC-JZHQAKKZSA-N
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(Cc4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is YALMZAIAURYATC-JZHQAKKZSA-N. The full InChI is InChI=1S/C24H26ClF2NO3S/c1-2-16-11-17-18-13-31-23-20(27)8-7-19(26)22(23)24(18,10-9-21(17)28-32(16,29)30)12-14-3-5-15(25)6-4-14/h3-8,16-18,21,28H,2,9-13H2,1H3/t16-,17+,18+,21-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.99 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58252207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).