N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C30H32N2O6S2 — CID 6679470

About N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 6679470) has the molecular formula C30H32N2O6S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 6679470
• Molecular Formula: C30H32N2O6S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12
• InChI: InChI=1S/C30H32N2O6S2/c33-15-16-39-20-26-17-27(23-10-8-22(19-34)9-11-23)38-30(37-26)25-12-6-21(7-13-25)18-32-40(35,36)28-5-1-3-24-4-2-14-31-29(24)28/h1-14,26-27,30,32-34H,15-20H2/t26-,27+,30?/m0/s1
• InChIKey: WHGTUBOMQABYCP-SDLWSTGNSA-N
• XLogP: 4.48
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 6679470) is N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCc1ccc(C2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12.

What is the InChIKey of N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is WHGTUBOMQABYCP-SDLWSTGNSA-N. The full InChI is InChI=1S/C30H32N2O6S2/c33-15-16-39-20-26-17-27(23-10-8-22(19-34)9-11-23)38-30(37-26)25-12-6-21(7-13-25)18-32-40(35,36)28-5-1-3-24-4-2-14-31-29(24)28/h1-14,26-27,30,32-34H,15-20H2/t26-,27+,30?/m0/s1.

What are the key properties of N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 580.73 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6679470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).