(2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol

C38H44N2O5S2 — CID 53384242

About (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol

(2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol (PubChem CID 53384242) has the molecular formula C38H44N2O5S2 and a molecular weight of 672.91 g/mol. Its IUPAC name is (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol.

Molecular Properties

• Compound Name: (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol
• PubChem CID: 53384242
• Molecular Formula: C38H44N2O5S2
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.27
• IUPAC Name: (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol
• SMILES: CCc1ccc(C2CC3C(CN2S(=O)(=O)c2ccc(C)cc2)[C@@H](O)C[C@@H](c2ccc(CC)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H44N2O5S2/c1-5-28-11-15-30(16-12-28)35-23-37-34(25-39(35)46(42,43)32-19-7-26(3)8-20-32)38(41)24-36(31-17-13-29(6-2)14-18-31)40(37)47(44,45)33-21-9-27(4)10-22-33/h7-22,34-38,41H,5-6,23-25H2,1-4H3/t34?,35?,36-,37?,38-/m0/s1
• InChIKey: UKOZCNAIABRJTO-ODDDCXQASA-N
• XLogP: 6.75
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol?

The IUPAC name of (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol (CID 53384242) is (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol.

What is the SMILES notation for (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol?

The canonical SMILES for (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol is CCc1ccc(C2CC3C(CN2S(=O)(=O)c2ccc(C)cc2)[C@@H](O)C[C@@H](c2ccc(CC)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol?

The InChIKey is UKOZCNAIABRJTO-ODDDCXQASA-N. The full InChI is InChI=1S/C38H44N2O5S2/c1-5-28-11-15-30(16-12-28)35-23-37-34(25-39(35)46(42,43)32-19-7-26(3)8-20-32)38(41)24-36(31-17-13-29(6-2)14-18-31)40(37)47(44,45)33-21-9-27(4)10-22-33/h7-22,34-38,41H,5-6,23-25H2,1-4H3/t34?,35?,36-,37?,38-/m0/s1.

What are the key properties of (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol?

(2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol has a molecular weight of 672.91 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol is sourced from PubChem (CID 53384242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).