2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide

C21H30N4O5S — CID 55434166

IUPAC2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H30N4O5S/c1-15-12-19(20(26)13-24(3)14-21(27)23-10-5-11-30-4)16(2)25(15)17-6-8-18(9-7-17)31(22,28)29/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,23,27)(H2,22,28,29)
InChIKeyURJPTYJGISWEEN-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.01
Rot. Bonds11

About 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide

2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide (PubChem CID 55434166) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
PubChem CID55434166
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H30N4O5S/c1-15-12-19(20(26)13-24(3)14-21(27)23-10-5-11-30-4)16(2)25(15)17-6-8-18(9-7-17)31(22,28)29/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,23,27)(H2,22,28,29)
InChIKeyURJPTYJGISWEEN-UHFFFAOYSA-N
XLogP1.01
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 141387886
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 53356131
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 111750522
2-[acetyl(3-methoxypropyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 113160044

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide (CID 55434166) is 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The InChIKey is URJPTYJGISWEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-15-12-19(20(26)13-24(3)14-21(27)23-10-5-11-30-4)16(2)25(15)17-6-8-18(9-7-17)31(22,28)29/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,23,27)(H2,22,28,29).
What are the key properties of 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide has a molecular weight of 450.56 g/mol, XLogP of 1.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55434166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).