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

C33H37N5O5S — CID 4051096

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 4051096) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 4051096
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C33H37N5O5S/c39-24-26-9-11-27(12-10-26)31-21-29(23-37-17-19-38(20-18-37)33-34-15-4-16-35-33)42-32(43-31)28-13-7-25(8-14-28)22-36-44(40,41)30-5-2-1-3-6-30/h1-16,29,31-32,36,39H,17-24H2
• InChIKey: FEOYRVNHOWLHMK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 4051096) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is FEOYRVNHOWLHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S/c39-24-26-9-11-27(12-10-26)31-21-29(23-37-17-19-38(20-18-37)33-34-15-4-16-35-33)42-32(43-31)28-13-7-25(8-14-28)22-36-44(40,41)30-5-2-1-3-6-30/h1-16,29,31-32,36,39H,17-24H2.

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 615.76 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 4051096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).