N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C35H38N2O6S — CID 4230182

About N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 4230182) has the molecular formula C35H38N2O6S and a molecular weight of 614.76 g/mol. Its IUPAC name is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 4230182
• Molecular Formula: C35H38N2O6S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1ccccc1-c1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C35H38N2O6S/c38-24-25-10-12-27(13-11-25)34-20-31(23-37-19-18-30(39)22-37)42-35(43-34)28-16-14-26(15-17-28)33-9-5-4-6-29(33)21-36-44(40,41)32-7-2-1-3-8-32/h1-17,30-31,34-36,38-39H,18-24H2
• InChIKey: KYPQWRLORFJLRO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 4230182) is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccccc1-c1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1.

What is the InChIKey of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The InChIKey is KYPQWRLORFJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6S/c38-24-25-10-12-27(13-11-25)34-20-31(23-37-19-18-30(39)22-37)42-35(43-34)28-16-14-26(15-17-28)33-9-5-4-6-29(33)21-36-44(40,41)32-7-2-1-3-8-32/h1-17,30-31,34-36,38-39H,18-24H2.

What are the key properties of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 614.76 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 4230182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).