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

C33H41N3O5S — CID 6706756

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6706756) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6706756
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CN3CCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C33H41N3O5S/c37-24-25-10-12-26(13-11-25)32-21-30(23-36-20-6-7-29(36)22-35-18-4-5-19-35)40-33(41-32)27-14-16-28(17-15-27)34-42(38,39)31-8-2-1-3-9-31/h1-3,8-17,29-30,32-34,37H,4-7,18-24H2/t29-,30-,32+,33+/m0/s1
• InChIKey: WXPMNWYUWREEQT-WIPDNJRWSA-N
• XLogP: 5.09
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6706756) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CN3CCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is WXPMNWYUWREEQT-WIPDNJRWSA-N. The full InChI is InChI=1S/C33H41N3O5S/c37-24-25-10-12-26(13-11-25)32-21-30(23-36-20-6-7-29(36)22-35-18-4-5-19-35)40-33(41-32)27-14-16-28(17-15-27)34-42(38,39)31-8-2-1-3-9-31/h1-3,8-17,29-30,32-34,37H,4-7,18-24H2/t29-,30-,32+,33+/m0/s1.

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 591.77 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6706756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).