[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C22H32N4O5S — CID 43034801

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)n(C)c1
InChIInChI=1S/C22H32N4O5S/c1-7-26(8-2)32(29,30)19-13-20(24(5)15-19)22(28)31-16-21(27)25(6)14-17-9-11-18(12-10-17)23(3)4/h9-13,15H,7-8,14,16H2,1-6H3
InChIKeyQXEYIHCWKBYKMP-UHFFFAOYSA-N
MW464.59 g/mol
LogP1.94
Rot. Bonds10

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 43034801) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID43034801
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)n(C)c1
InChIInChI=1S/C22H32N4O5S/c1-7-26(8-2)32(29,30)19-13-20(24(5)15-19)22(28)31-16-21(27)25(6)14-17-9-11-18(12-10-17)23(3)4/h9-13,15H,7-8,14,16H2,1-6H3
InChIKeyQXEYIHCWKBYKMP-UHFFFAOYSA-N
XLogP1.94
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55462837
4-(diethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 51265193
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648720
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
4-(diethylsulfamoyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 16574101
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648352
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403662
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27937906

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 43034801) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)n(C)c1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is QXEYIHCWKBYKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-7-26(8-2)32(29,30)19-13-20(24(5)15-19)22(28)31-16-21(27)25(6)14-17-9-11-18(12-10-17)23(3)4/h9-13,15H,7-8,14,16H2,1-6H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 43034801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).