(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C28H30N2O5S2 — CID 51359269

IUPAC(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](C2)C(=O)C[C@@H](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-20-8-12-23(13-9-20)36(32,33)29-17-16-26-25(19-29)28(31)18-27(22-6-4-3-5-7-22)30(26)37(34,35)24-14-10-21(2)11-15-24/h3-15,25-27H,16-19H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyIECLISPVMCZTRB-PVHODMMVSA-N
MW538.69 g/mol
LogP4.09
Rot. Bonds5

About (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359269) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359269
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC Name(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](C2)C(=O)C[C@@H](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-20-8-12-23(13-9-20)36(32,33)29-17-16-26-25(19-29)28(31)18-27(22-6-4-3-5-7-22)30(26)37(34,35)24-14-10-21(2)11-15-24/h3-15,25-27H,16-19H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyIECLISPVMCZTRB-PVHODMMVSA-N
XLogP4.09
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359269) is (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](C2)C(=O)C[C@@H](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is IECLISPVMCZTRB-PVHODMMVSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-20-8-12-23(13-9-20)36(32,33)29-17-16-26-25(19-29)28(31)18-27(22-6-4-3-5-7-22)30(26)37(34,35)24-14-10-21(2)11-15-24/h3-15,25-27H,16-19H2,1-2H3/t25-,26+,27+/m1/s1.
What are the key properties of (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 538.69 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).