(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

C24H24F5NO6S2 — CID 25189136

IUPAC(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
SMILESCOC[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/C24H24F5NO6S2/c1-35-11-15-10-16-17-12-36-22-19(26)7-6-18(25)21(22)23(17,9-8-20(16)30-38(15,33)34)37(31,32)14-4-2-13(3-5-14)24(27,28)29/h2-7,15-17,20,30H,8-12H2,1H3/t15-,16+,17-,20-,23-/m0/s1
InChIKeySVQLYZXCURNLNO-XULKSHFASA-N
MW581.58 g/mol
LogP3.78
Rot. Bonds4

About (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

(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 (PubChem CID 25189136) has the molecular formula C24H24F5NO6S2 and a molecular weight of 581.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25189136
Molecular FormulaC24H24F5NO6S2
Molecular Weight581.58 g/mol
Exact Mass581.10
IUPAC Name(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
SMILESCOC[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/C24H24F5NO6S2/c1-35-11-15-10-16-17-12-36-22-19(26)7-6-18(25)21(22)23(17,9-8-20(16)30-38(15,33)34)37(31,32)14-4-2-13(3-5-14)24(27,28)29/h2-7,15-17,20,30H,8-12H2,1H3/t15-,16+,17-,20-,23-/m0/s1
InChIKeySVQLYZXCURNLNO-XULKSHFASA-N
XLogP3.78
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[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,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?
The InChIKey is SVQLYZXCURNLNO-XULKSHFASA-N. The full InChI is InChI=1S/C24H24F5NO6S2/c1-35-11-15-10-16-17-12-36-22-19(26)7-6-18(25)21(22)23(17,9-8-20(16)30-38(15,33)34)37(31,32)14-4-2-13(3-5-14)24(27,28)29/h2-7,15-17,20,30H,8-12H2,1H3/t15-,16+,17-,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25189136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).