bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate

C34H36N6O10S2 — CID 87089105

About bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate

bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate (PubChem CID 87089105) has the molecular formula C34H36N6O10S2 and a molecular weight of 752.83 g/mol. Its IUPAC name is bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate.

Molecular Properties

• Compound Name: bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
• PubChem CID: 87089105
• Molecular Formula: C34H36N6O10S2
• Molecular Weight: 752.83 g/mol
• Exact Mass: 752.19
• IUPAC Name: bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
• SMILES: CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NOC(=O)C(=O)ONC(=O)/C=C/c3ccn(S(=O)(=O)c4ccc(CN(C)C)cc4)c3)c2)cc1
• InChI: InChI=1S/C34H36N6O10S2/c1-37(2)21-25-5-11-29(12-6-25)51(45,46)39-19-17-27(23-39)9-15-31(41)35-49-33(43)34(44)50-36-32(42)16-10-28-18-20-40(24-28)52(47,48)30-13-7-26(8-14-30)22-38(3)4/h5-20,23-24H,21-22H2,1-4H3,(H,35,41)(H,36,42)/b15-9+,16-10+
• InChIKey: KCMBYIWNCZIRSE-KAVGSWPWSA-N
• XLogP: 1.76
• TPSA: 195.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.83
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate?

The IUPAC name of bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate (CID 87089105) is bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate.

What is the SMILES notation for bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate?

The canonical SMILES for bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate is CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NOC(=O)C(=O)ONC(=O)/C=C/c3ccn(S(=O)(=O)c4ccc(CN(C)C)cc4)c3)c2)cc1.

What is the InChIKey of bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate?

The InChIKey is KCMBYIWNCZIRSE-KAVGSWPWSA-N. The full InChI is InChI=1S/C34H36N6O10S2/c1-37(2)21-25-5-11-29(12-6-25)51(45,46)39-19-17-27(23-39)9-15-31(41)35-49-33(43)34(44)50-36-32(42)16-10-28-18-20-40(24-28)52(47,48)30-13-7-26(8-14-30)22-38(3)4/h5-20,23-24H,21-22H2,1-4H3,(H,35,41)(H,36,42)/b15-9+,16-10+.

What are the key properties of bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate?

bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate has a molecular weight of 752.83 g/mol, XLogP of 1.76, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate is sourced from PubChem (CID 87089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).