N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C31H36N2O7S — CID 3874610

About N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3874610) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3874610
• Molecular Formula: C31H36N2O7S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.22
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)NO)c2)O1
• InChI: InChI=1S/C31H36N2O7S/c1-38-26-9-2-3-10-28(26)41-20-25-18-27(22-15-13-21(19-34)14-16-22)40-31(39-25)23-7-6-8-24(17-23)32-29(35)11-4-5-12-30(36)33-37/h2-3,6-10,13-17,25,27,31,34,37H,4-5,11-12,18-20H2,1H3,(H,32,35)(H,33,36)
• InChIKey: XMGBXZPGSBMCGH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3874610) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)NO)c2)O1.

What is the InChIKey of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The InChIKey is XMGBXZPGSBMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7S/c1-38-26-9-2-3-10-28(26)41-20-25-18-27(22-15-13-21(19-34)14-16-22)40-31(39-25)23-7-6-8-24(17-23)32-29(35)11-4-5-12-30(36)33-37/h2-3,6-10,13-17,25,27,31,34,37H,4-5,11-12,18-20H2,1H3,(H,32,35)(H,33,36).

What are the key properties of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 580.70 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3874610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).