(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one

C25H19F2NO3S — CID 162399101

IUPAC(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4cc(F)c(F)cc4[C@H]2[C@@H]2CC(=O)c4ccccc4[C@@H]23)cc1
InChIInChI=1S/C25H19F2NO3S/c1-13-6-8-14(9-7-13)32(30,31)28-24-17-10-20(26)21(27)11-18(17)25(28)23-16-5-3-2-4-15(16)22(29)12-19(23)24/h2-11,19,23-25H,12H2,1H3/t19-,23+,24+,25-/m1/s1
InChIKeyTZHPHFWVDKQBNQ-LJYZBVLISA-N
MW451.49 g/mol
LogP5.06
Rot. Bonds2

About (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one

(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one (PubChem CID 162399101) has the molecular formula C25H19F2NO3S and a molecular weight of 451.49 g/mol. Its IUPAC name is (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one.

Molecular Properties

Compound Name(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
PubChem CID162399101
Molecular FormulaC25H19F2NO3S
Molecular Weight451.49 g/mol
Exact Mass451.11
IUPAC Name(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4cc(F)c(F)cc4[C@H]2[C@@H]2CC(=O)c4ccccc4[C@@H]23)cc1
InChIInChI=1S/C25H19F2NO3S/c1-13-6-8-14(9-7-13)32(30,31)28-24-17-10-20(26)21(27)11-18(17)25(28)23-16-5-3-2-4-15(16)22(29)12-19(23)24/h2-11,19,23-25H,12H2,1H3/t19-,23+,24+,25-/m1/s1
InChIKeyTZHPHFWVDKQBNQ-LJYZBVLISA-N
XLogP5.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one?
The IUPAC name of (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one (CID 162399101) is (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one.
What is the SMILES notation for (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one?
The canonical SMILES for (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one is Cc1ccc(S(=O)(=O)N2[C@@H]3c4cc(F)c(F)cc4[C@H]2[C@@H]2CC(=O)c4ccccc4[C@@H]23)cc1.
What is the InChIKey of (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one?
The InChIKey is TZHPHFWVDKQBNQ-LJYZBVLISA-N. The full InChI is InChI=1S/C25H19F2NO3S/c1-13-6-8-14(9-7-13)32(30,31)28-24-17-10-20(26)21(27)11-18(17)25(28)23-16-5-3-2-4-15(16)22(29)12-19(23)24/h2-11,19,23-25H,12H2,1H3/t19-,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one?
(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one has a molecular weight of 451.49 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one is sourced from PubChem (CID 162399101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).