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

C33H32N2O5S2 — CID 51359000

IUPAC(2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)[C@H](c4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C33H32N2O5S2/c1-24-17-19-28(20-18-24)42(39,40)35-31(26-13-7-3-8-14-26)22-33(36)29-23-34(41(37,38)27-15-9-4-10-16-27)30(21-32(29)35)25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+,31+,32+/m1/s1
InChIKeyQOHFMGDMPSQSBY-ZLESDFJESA-N
MW600.76 g/mol
LogP5.52
Rot. Bonds6

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

(2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359000) has the molecular formula C33H32N2O5S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359000
Molecular FormulaC33H32N2O5S2
Molecular Weight600.76 g/mol
Exact Mass600.18
IUPAC Name(2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)[C@H](c4ccccc4)C[C@@H]32)cc1
InChIInChI=1S/C33H32N2O5S2/c1-24-17-19-28(20-18-24)42(39,40)35-31(26-13-7-3-8-14-26)22-33(36)29-23-34(41(37,38)27-15-9-4-10-16-27)30(21-32(29)35)25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+,31+,32+/m1/s1
InChIKeyQOHFMGDMPSQSBY-ZLESDFJESA-N
XLogP5.52
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359000) is (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)[C@H](c4ccccc4)C[C@@H]32)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is QOHFMGDMPSQSBY-ZLESDFJESA-N. The full InChI is InChI=1S/C33H32N2O5S2/c1-24-17-19-28(20-18-24)42(39,40)35-31(26-13-7-3-8-14-26)22-33(36)29-23-34(41(37,38)27-15-9-4-10-16-27)30(21-32(29)35)25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+,31+,32+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-6-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 600.76 g/mol, XLogP of 5.52, 6 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-(benzenesulfonyl)-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).