2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide

C25H30N6O6S — CID 140587285

About 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide

2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide (PubChem CID 140587285) has the molecular formula C25H30N6O6S and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
• PubChem CID: 140587285
• Molecular Formula: C25H30N6O6S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
• SMILES: Cc1[nH]ncc1COc1ccc(C(N)=O)c(C[C@@H](C(=O)NO)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
• InChI: InChI=1S/C25H30N6O6S/c1-17-19(15-27-28-17)16-37-20-7-8-22(24(26)32)18(13-20)14-23(25(33)29-34)30-9-11-31(12-10-30)38(35,36)21-5-3-2-4-6-21/h2-8,13,15,23,34H,9-12,14,16H2,1H3,(H2,26,32)(H,27,28)(H,29,33)/t23-/m0/s1
• InChIKey: MLXJCRFTZVONJK-QHCPKHFHSA-N
• XLogP: 0.82
• TPSA: 170.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
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-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?

The IUPAC name of 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide (CID 140587285) is 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide.

What is the SMILES notation for 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?

The canonical SMILES for 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide is Cc1[nH]ncc1COc1ccc(C(N)=O)c(C[C@@H](C(=O)NO)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.

What is the InChIKey of 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?

The InChIKey is MLXJCRFTZVONJK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N6O6S/c1-17-19(15-27-28-17)16-37-20-7-8-22(24(26)32)18(13-20)14-23(25(33)29-34)30-9-11-31(12-10-30)38(35,36)21-5-3-2-4-6-21/h2-8,13,15,23,34H,9-12,14,16H2,1H3,(H2,26,32)(H,27,28)(H,29,33)/t23-/m0/s1.

What are the key properties of 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?

2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide has a molecular weight of 542.62 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 140587285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).