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

C34H36N6O10S2 — CID 87089105

IUPACbis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
SMILESCN(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
InChIInChI=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+
InChIKeyKCMBYIWNCZIRSE-KAVGSWPWSA-N
MW752.83 g/mol
LogP1.76
Rot. Bonds12

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 Namebis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
PubChem CID87089105
Molecular FormulaC34H36N6O10S2
Molecular Weight752.83 g/mol
Exact Mass752.19
IUPAC Namebis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
SMILESCN(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
InChIInChI=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+
InChIKeyKCMBYIWNCZIRSE-KAVGSWPWSA-N
XLogP1.76
TPSA195.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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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).