[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C21H28N4O5S — CID 55478949

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)n(C)c1
InChIInChI=1S/C21H28N4O5S/c1-16-5-4-6-17(11-16)13-24-7-9-25(10-8-24)20(26)15-30-21(27)19-12-18(14-23(19)3)31(28,29)22-2/h4-6,11-12,14,22H,7-10,13,15H2,1-3H3
InChIKeyBYLKDYYAZIOXGU-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.74
Rot. Bonds7

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55478949) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55478949
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)n(C)c1
InChIInChI=1S/C21H28N4O5S/c1-16-5-4-6-17(11-16)13-24-7-9-25(10-8-24)20(26)15-30-21(27)19-12-18(14-23(19)3)31(28,29)22-2/h4-6,11-12,14,22H,7-10,13,15H2,1-3H3
InChIKeyBYLKDYYAZIOXGU-UHFFFAOYSA-N
XLogP0.74
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321412
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385629
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55356239
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
N,1-dimethyl-5-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrole-3-sulfonamide
CID 32621051
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
N-(cyclopropylmethyl)-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37002112
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55478949) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)n(C)c1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is BYLKDYYAZIOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-16-5-4-6-17(11-16)13-24-7-9-25(10-8-24)20(26)15-30-21(27)19-12-18(14-23(19)3)31(28,29)22-2/h4-6,11-12,14,22H,7-10,13,15H2,1-3H3.
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55478949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).