(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

C23H24ClF2NO5S2 — CID 58252220

IUPAC(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
SMILESCCN1[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2CCS1(=O)=O
InChIInChI=1S/C23H24ClF2NO5S2/c1-2-27-20-9-11-23(34(30,31)15-5-3-14(24)4-6-15)17(16(20)10-12-33(27,28)29)13-32-22-19(26)8-7-18(25)21(22)23/h3-8,16-17,20H,2,9-13H2,1H3/t16-,17-,20+,23-/m0/s1
InChIKeyYHPOWLKDFZFIBF-GPZXFYDGSA-N
MW532.03 g/mol
LogP4.13
Rot. Bonds3

About (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

(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 (PubChem CID 58252220) has the molecular formula C23H24ClF2NO5S2 and a molecular weight of 532.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58252220
Molecular FormulaC23H24ClF2NO5S2
Molecular Weight532.03 g/mol
Exact Mass531.08
IUPAC Name(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
SMILESCCN1[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2CCS1(=O)=O
InChIInChI=1S/C23H24ClF2NO5S2/c1-2-27-20-9-11-23(34(30,31)15-5-3-14(24)4-6-15)17(16(20)10-12-33(27,28)29)13-32-22-19(26)8-7-18(25)21(22)23/h3-8,16-17,20H,2,9-13H2,1H3/t16-,17-,20+,23-/m0/s1
InChIKeyYHPOWLKDFZFIBF-GPZXFYDGSA-N
XLogP4.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@H]3[C@@H]2CCS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is YHPOWLKDFZFIBF-GPZXFYDGSA-N. The full InChI is InChI=1S/C23H24ClF2NO5S2/c1-2-27-20-9-11-23(34(30,31)15-5-3-14(24)4-6-15)17(16(20)10-12-33(27,28)29)13-32-22-19(26)8-7-18(25)21(22)23/h3-8,16-17,20H,2,9-13H2,1H3/t16-,17-,20+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.03 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58252220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).