2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C26H31N5O6S — CID 140587277

About 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 140587277) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 140587277
• Molecular Formula: C26H31N5O6S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(N)=O)c(C[C@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)c2)c2ccccc2n1
• InChI: InChI=1S/C26H31N5O6S/c1-17-13-19(21-5-3-4-6-23(21)28-17)16-37-20-7-8-22(25(27)32)18(14-20)15-24(26(33)29-34)30-9-11-31(12-10-30)38(2,35)36/h3-8,13-14,24,34H,9-12,15-16H2,1-2H3,(H2,27,32)(H,29,33)/t24-/m1/s1
• InChIKey: JYHMQMQYJHSMBQ-XMMPIXPASA-N
• XLogP: 1.21
• TPSA: 155.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 140587277) is 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(N)=O)c(C[C@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)c2)c2ccccc2n1.

What is the InChIKey of 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is JYHMQMQYJHSMBQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-17-13-19(21-5-3-4-6-23(21)28-17)16-37-20-7-8-22(25(27)32)18(14-20)15-24(26(33)29-34)30-9-11-31(12-10-30)38(2,35)36/h3-8,13-14,24,34H,9-12,15-16H2,1-2H3,(H2,27,32)(H,29,33)/t24-/m1/s1.

What are the key properties of 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 541.63 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 140587277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).