(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

C23H27F2NO5S2 — CID 123471066

IUPAC(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
SMILESCC.O=S1(=O)CC[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccccc4)c4c(F)ccc(F)c4OC[C@@H]23)N1
InChIInChI=1S/C21H21F2NO5S2.C2H6/c22-16-6-7-17(23)20-19(16)21(31(27,28)13-4-2-1-3-5-13)10-8-18-14(15(21)12-29-20)9-11-30(25,26)24-18;1-2/h1-7,14-15,18,24H,8-12H2;1-2H3/t14-,15-,18+,21-;/m0./s1
InChIKeyIWPOJPOEXPVEPY-AJTOHTLTSA-N
MW499.60 g/mol
LogP3.77
Rot. Bonds2

About (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

(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 (PubChem CID 123471066) has the molecular formula C23H27F2NO5S2 and a molecular weight of 499.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123471066
Molecular FormulaC23H27F2NO5S2
Molecular Weight499.60 g/mol
Exact Mass499.13
IUPAC Name(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
SMILESCC.O=S1(=O)CC[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccccc4)c4c(F)ccc(F)c4OC[C@@H]23)N1
InChIInChI=1S/C21H21F2NO5S2.C2H6/c22-16-6-7-17(23)20-19(16)21(31(27,28)13-4-2-1-3-5-13)10-8-18-14(15(21)12-29-20)9-11-30(25,26)24-18;1-2/h1-7,14-15,18,24H,8-12H2;1-2H3/t14-,15-,18+,21-;/m0./s1
InChIKeyIWPOJPOEXPVEPY-AJTOHTLTSA-N
XLogP3.77
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.O=S1(=O)CC[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccccc4)c4c(F)ccc(F)c4OC[C@@H]23)N1.
What is the InChIKey of (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?
The InChIKey is IWPOJPOEXPVEPY-AJTOHTLTSA-N. The full InChI is InChI=1S/C21H21F2NO5S2.C2H6/c22-16-6-7-17(23)20-19(16)21(31(27,28)13-4-2-1-3-5-13)10-8-18-14(15(21)12-29-20)9-11-30(25,26)24-18;1-2/h1-7,14-15,18,24H,8-12H2;1-2H3/t14-,15-,18+,21-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 499.60 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123471066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).