N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide

C27H29N3O8S — CID 10209606

About N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide

N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide (PubChem CID 10209606) has the molecular formula C27H29N3O8S and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide
• PubChem CID: 10209606
• Molecular Formula: C27H29N3O8S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2)C(=O)NO)c(C)c1
• InChI: InChI=1S/C27H29N3O8S/c1-17-11-21(36-3)12-18(2)25(17)39(34,35)30(15-19-9-10-23-24(13-19)38-16-37-23)22(27(32)29-33)14-28-26(31)20-7-5-4-6-8-20/h4-13,22,33H,14-16H2,1-3H3,(H,28,31)(H,29,32)/t22-/m1/s1
• InChIKey: GMPDXDYSVMPZGQ-JOCHJYFZSA-N
• XLogP: 2.54
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	2.54
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 N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide?

The IUPAC name of N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide (CID 10209606) is N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide.

What is the SMILES notation for N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide?

The canonical SMILES for N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide is COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2)C(=O)NO)c(C)c1.

What is the InChIKey of N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide?

The InChIKey is GMPDXDYSVMPZGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O8S/c1-17-11-21(36-3)12-18(2)25(17)39(34,35)30(15-19-9-10-23-24(13-19)38-16-37-23)22(27(32)29-33)14-28-26(31)20-7-5-4-6-8-20/h4-13,22,33H,14-16H2,1-3H3,(H,28,31)(H,29,32)/t22-/m1/s1.

What are the key properties of N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide?

N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide has a molecular weight of 555.61 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 10209606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).