(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide

C25H24N4O7S — CID 20610884

About (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide

(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide (PubChem CID 20610884) has the molecular formula C25H24N4O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
• PubChem CID: 20610884
• Molecular Formula: C25H24N4O7S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.14
• IUPAC Name: (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
• InChI: InChI=1S/C25H24N4O7S/c1-36-18-8-10-19(11-9-18)37(34,35)29(16-17-5-4-13-26-15-17)22(23(30)27-33)12-14-28-24(31)20-6-2-3-7-21(20)25(28)32/h2-11,13,15,22,33H,12,14,16H2,1H3,(H,27,30)/t22-/m0/s1
• InChIKey: YXSRNEPOGRAAEF-QFIPXVFZSA-N
• XLogP: 1.84
• TPSA: 146.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide?

The IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide (CID 20610884) is (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide.

What is the SMILES notation for (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide?

The canonical SMILES for (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide is COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1.

What is the InChIKey of (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide?

The InChIKey is YXSRNEPOGRAAEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O7S/c1-36-18-8-10-19(11-9-18)37(34,35)29(16-17-5-4-13-26-15-17)22(23(30)27-33)12-14-28-24(31)20-6-2-3-7-21(20)25(28)32/h2-11,13,15,22,33H,12,14,16H2,1H3,(H,27,30)/t22-/m0/s1.

What are the key properties of (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide?

(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide has a molecular weight of 524.56 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide is sourced from PubChem (CID 20610884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).