(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

C24H26ClF2NO5S2 — CID 25187781

IUPAC(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
SMILESCCC[C@@H]1C[C@H]2[C@H](CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]23)NS1(=O)=O
InChIInChI=1S/C24H26ClF2NO5S2/c1-2-3-16-12-17-18-13-33-23-20(27)9-8-19(26)22(23)24(18,11-10-21(17)28-35(16,31)32)34(29,30)15-6-4-14(25)5-7-15/h4-9,16-18,21,28H,2-3,10-13H2,1H3/t16-,17-,18-,21+,24?/m1/s1
InChIKeyKKENEUCLOLQBPU-XFULYNLSSA-N
MW546.06 g/mol
LogP4.57
Rot. Bonds4

About (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

(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 (PubChem CID 25187781) has the molecular formula C24H26ClF2NO5S2 and a molecular weight of 546.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25187781
Molecular FormulaC24H26ClF2NO5S2
Molecular Weight546.06 g/mol
Exact Mass545.09
IUPAC Name(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
SMILESCCC[C@@H]1C[C@H]2[C@H](CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]23)NS1(=O)=O
InChIInChI=1S/C24H26ClF2NO5S2/c1-2-3-16-12-17-18-13-33-23-20(27)9-8-19(26)22(23)24(18,11-10-21(17)28-35(16,31)32)34(29,30)15-6-4-14(25)5-7-15/h4-9,16-18,21,28H,2-3,10-13H2,1H3/t16-,17-,18-,21+,24?/m1/s1
InChIKeyKKENEUCLOLQBPU-XFULYNLSSA-N
XLogP4.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H]1C[C@H]2[C@H](CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]23)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is KKENEUCLOLQBPU-XFULYNLSSA-N. The full InChI is InChI=1S/C24H26ClF2NO5S2/c1-2-3-16-12-17-18-13-33-23-20(27)9-8-19(26)22(23)24(18,11-10-21(17)28-35(16,31)32)34(29,30)15-6-4-14(25)5-7-15/h4-9,16-18,21,28H,2-3,10-13H2,1H3/t16-,17-,18-,21+,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.06 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25187781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).