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

C28H30N2O5S2 — CID 51359272

IUPAC(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(C)(=O)=O)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-20-13-15-23(16-14-20)37(34,35)29-19-24-27(17-25(29)21-9-5-3-6-10-21)30(36(2,32)33)26(18-28(24)31)22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3/t24-,25+,26+,27+/m1/s1
InChIKeyRQLWEWIMGMJJKK-WKAQUBQDSA-N
MW538.69 g/mol
LogP4.09
Rot. Bonds5

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

(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359272) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359272
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC Name(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(C)(=O)=O)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H30N2O5S2/c1-20-13-15-23(16-14-20)37(34,35)29-19-24-27(17-25(29)21-9-5-3-6-10-21)30(36(2,32)33)26(18-28(24)31)22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3/t24-,25+,26+,27+/m1/s1
InChIKeyRQLWEWIMGMJJKK-WKAQUBQDSA-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,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-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,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359272) is (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(C)(=O)=O)[C@H]3C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is RQLWEWIMGMJJKK-WKAQUBQDSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-20-13-15-23(16-14-20)37(34,35)29-19-24-27(17-25(29)21-9-5-3-6-10-21)30(36(2,32)33)26(18-28(24)31)22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3/t24-,25+,26+,27+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-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,7S,8aS)-6-(4-methylphenyl)sulfonyl-1-methylsulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).