6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

C24H15ClF3NO4S — CID 59240834

IUPAC6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCC1(C)c2ccc(C(F)(F)F)cc2-n2c1cc1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c2=O
InChIInChI=1S/C24H15ClF3NO4S/c1-23(2)14-7-6-11(24(26,27)28)8-15(14)29-17(23)10-16-18(21(29)31)19(30)20(22(32)33-16)34-13-5-3-4-12(25)9-13/h3-10,30H,1-2H3
InChIKeyRFJAVJOYCLJUDL-UHFFFAOYSA-N
MW505.90 g/mol
LogP6.11
Rot. Bonds2

About 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (PubChem CID 59240834) has the molecular formula C24H15ClF3NO4S and a molecular weight of 505.90 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
PubChem CID59240834
Molecular FormulaC24H15ClF3NO4S
Molecular Weight505.90 g/mol
Exact Mass505.04
IUPAC Name6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCC1(C)c2ccc(C(F)(F)F)cc2-n2c1cc1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c2=O
InChIInChI=1S/C24H15ClF3NO4S/c1-23(2)14-7-6-11(24(26,27)28)8-15(14)29-17(23)10-16-18(21(29)31)19(30)20(22(32)33-16)34-13-5-3-4-12(25)9-13/h3-10,30H,1-2H3
InChIKeyRFJAVJOYCLJUDL-UHFFFAOYSA-N
XLogP6.11
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The IUPAC name of 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (CID 59240834) is 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.
What is the SMILES notation for 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The canonical SMILES for 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is CC1(C)c2ccc(C(F)(F)F)cc2-n2c1cc1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c2=O.
What is the InChIKey of 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The InChIKey is RFJAVJOYCLJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3NO4S/c1-23(2)14-7-6-11(24(26,27)28)8-15(14)29-17(23)10-16-18(21(29)31)19(30)20(22(32)33-16)34-13-5-3-4-12(25)9-13/h3-10,30H,1-2H3.
What are the key properties of 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione has a molecular weight of 505.90 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is sourced from PubChem (CID 59240834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).