4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C20H25N3O3S — CID 141387886

IUPAC4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESC=CCN(CC=C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H25N3O3S/c1-5-11-22(12-6-2)14-20(24)19-13-15(3)23(16(19)4)17-7-9-18(10-8-17)27(21,25)26/h5-10,13H,1-2,11-12,14H2,3-4H3,(H2,21,25,26)
InChIKeyAMJVFKNERMGLMK-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.60
Rot. Bonds9

About 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 141387886) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID141387886
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESC=CCN(CC=C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H25N3O3S/c1-5-11-22(12-6-2)14-20(24)19-13-15(3)23(16(19)4)17-7-9-18(10-8-17)27(21,25)26/h5-10,13H,1-2,11-12,14H2,3-4H3,(H2,21,25,26)
InChIKeyAMJVFKNERMGLMK-UHFFFAOYSA-N
XLogP2.60
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
2-[[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 55434166
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
4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
CID 166204063
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
CID 41038112
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55376237
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166205481
4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 30559845

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 141387886) is 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is C=CCN(CC=C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is AMJVFKNERMGLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-5-11-22(12-6-2)14-20(24)19-13-15(3)23(16(19)4)17-7-9-18(10-8-17)27(21,25)26/h5-10,13H,1-2,11-12,14H2,3-4H3,(H2,21,25,26).
What are the key properties of 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 141387886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).