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

C37H50N2O10S — CID 3334975

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 3334975) has the molecular formula C37H50N2O10S and a molecular weight of 714.88 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 3334975
• Molecular Formula: C37H50N2O10S
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.32
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2OC(CN3CCOCCOCCOCCOCCOCC3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C37H50N2O10S/c40-29-31-8-10-32(11-9-31)36-26-34(28-39-14-16-43-18-20-45-22-24-47-25-23-46-21-19-44-17-15-39)48-37(49-36)33-12-6-30(7-13-33)27-38-50(41,42)35-4-2-1-3-5-35/h1-13,34,36-38,40H,14-29H2
• InChIKey: DVVXOWONMNLCGY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 3334975) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C2OC(CN3CCOCCOCCOCCOCCOCC3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is DVVXOWONMNLCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O10S/c40-29-31-8-10-32(11-9-31)36-26-34(28-39-14-16-43-18-20-45-22-24-47-25-23-46-21-19-44-17-15-39)48-37(49-36)33-12-6-30(7-13-33)27-38-50(41,42)35-4-2-1-3-5-35/h1-13,34,36-38,40H,14-29H2.

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 714.88 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 3334975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).