4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C22H25N3O3S — CID 40645844

IUPAC4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)Cc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-13-21(22(26)15-24(3)14-18-7-5-4-6-8-18)17(2)25(16)19-9-11-20(12-10-19)29(23,27)28/h4-13H,14-15H2,1-3H3,(H2,23,27,28)
InChIKeyOOMXMVJREKLYFU-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.06
Rot. Bonds7

About 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 40645844) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID40645844
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)Cc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-13-21(22(26)15-24(3)14-18-7-5-4-6-8-18)17(2)25(16)19-9-11-20(12-10-19)29(23,27)28/h4-13H,14-15H2,1-3H3,(H2,23,27,28)
InChIKeyOOMXMVJREKLYFU-UHFFFAOYSA-N
XLogP3.06
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 141387886
2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 55434166
4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
CID 166204063
N-benzyl-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 30281388
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
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] 2-(2-nitrophenyl)acetate
CID 55376237
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 111750522
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
CID 41038112

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 40645844) is 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(C(=O)CN(C)Cc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is OOMXMVJREKLYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-13-21(22(26)15-24(3)14-18-7-5-4-6-8-18)17(2)25(16)19-9-11-20(12-10-19)29(23,27)28/h4-13H,14-15H2,1-3H3,(H2,23,27,28).
What are the key properties of 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 40645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).