N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C36H48N2O10S — CID 6680105

About N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680105) has the molecular formula C36H48N2O10S and a molecular weight of 700.85 g/mol. Its IUPAC name is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680105
• Molecular Formula: C36H48N2O10S
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.30
• IUPAC Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
• InChI: InChI=1S/C36H48N2O10S/c39-28-29-9-11-30(12-10-29)35-26-33(27-38-13-15-42-17-19-44-21-23-46-24-22-45-20-18-43-16-14-38)47-36(48-35)31-5-4-6-32(25-31)37-49(40,41)34-7-2-1-3-8-34/h1-12,25,33,35-37,39H,13-24,26-28H2/t33-,35+,36?/m0/s1
• InChIKey: IDCLHWLGIXLZER-FUOMJERPSA-N
• XLogP: 3.92
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680105) is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1.

What is the InChIKey of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The InChIKey is IDCLHWLGIXLZER-FUOMJERPSA-N. The full InChI is InChI=1S/C36H48N2O10S/c39-28-29-9-11-30(12-10-29)35-26-33(27-38-13-15-42-17-19-44-21-23-46-24-22-45-20-18-43-16-14-38)47-36(48-35)31-5-4-6-32(25-31)37-49(40,41)34-7-2-1-3-8-34/h1-12,25,33,35-37,39H,13-24,26-28H2/t33-,35+,36?/m0/s1.

What are the key properties of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 700.85 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).