N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C33H37N5O5S — CID 6680644

About N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680644) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680644
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• IUPAC Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C33H37N5O5S/c1-24-30(22-37-17-19-38(20-18-37)33-34-15-6-16-35-33)42-32(43-31(24)26-13-11-25(23-39)12-14-26)27-7-5-8-28(21-27)36-44(40,41)29-9-3-2-4-10-29/h2-16,21,24,30-32,36,39H,17-20,22-23H2,1H3/t24-,30+,31?,32?/m0/s1
• InChIKey: UDSYUXYRUZKREC-MDFUPHAWSA-N
• XLogP: 4.38
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680644) is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CCN(c2ncccn2)CC1.

What is the InChIKey of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The InChIKey is UDSYUXYRUZKREC-MDFUPHAWSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-24-30(22-37-17-19-38(20-18-37)33-34-15-6-16-35-33)42-32(43-31(24)26-13-11-25(23-39)12-14-26)27-7-5-8-28(21-27)36-44(40,41)29-9-3-2-4-10-29/h2-16,21,24,30-32,36,39H,17-20,22-23H2,1H3/t24-,30+,31?,32?/m0/s1.

What are the key properties of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 615.76 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).