4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide

C29H34N4O5S — CID 123146378

About 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide

4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide (PubChem CID 123146378) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide
• PubChem CID: 123146378
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide
• SMILES: CC(NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(CCC(=O)NO)cc3)cc2)CC1)c1cccnc1
• InChI: InChI=1S/C29H34N4O5S/c1-20(25-3-2-18-30-19-25)31-29(35)24-9-13-26(14-10-24)33-39(37,38)27-15-11-23(12-16-27)22-7-4-21(5-8-22)6-17-28(34)32-36/h2-5,7-8,11-12,15-16,18-20,24,26,33,36H,6,9-10,13-14,17H2,1H3,(H,31,35)(H,32,34)
• InChIKey: IAWOXGLWUWYOQW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide (CID 123146378) is 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide is CC(NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(CCC(=O)NO)cc3)cc2)CC1)c1cccnc1.

What is the InChIKey of 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide?

The InChIKey is IAWOXGLWUWYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-20(25-3-2-18-30-19-25)31-29(35)24-9-13-26(14-10-24)33-39(37,38)27-15-11-23(12-16-27)22-7-4-21(5-8-22)6-17-28(34)32-36/h2-5,7-8,11-12,15-16,18-20,24,26,33,36H,6,9-10,13-14,17H2,1H3,(H,31,35)(H,32,34).

What are the key properties of 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide?

4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]sulfonylamino]-N-(1-pyridin-3-ylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 123146378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).