ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

C21H20N2O6S — CID 57390870

IUPACethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H20N2O6S/c1-4-29-21(24)20-15(3)22(30(27,28)18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(13-11-16)23(25)26/h5-13H,4H2,1-3H3
InChIKeyHGLOBLYGOSCYIW-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.09
Rot. Bonds6

About ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 57390870) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID57390870
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Nameethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H20N2O6S/c1-4-29-21(24)20-15(3)22(30(27,28)18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(13-11-16)23(25)26/h5-13H,4H2,1-3H3
InChIKeyHGLOBLYGOSCYIW-UHFFFAOYSA-N
XLogP4.09
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 2753876

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (CID 57390870) is ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is HGLOBLYGOSCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-4-29-21(24)20-15(3)22(30(27,28)18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(13-11-16)23(25)26/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 57390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).