ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate

C21H25N3O8S — CID 3956951

IUPACethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O8S/c1-4-31-21(26)19-13(2)20(22-14(19)3)17(25)12-32-18-8-7-15(11-16(18)24(27)28)33(29,30)23-9-5-6-10-23/h7-8,11,22H,4-6,9-10,12H2,1-3H3
InChIKeyBAIIFIMMDHQFEP-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.76
Rot. Bonds9

About ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3956951) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID3956951
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Nameethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O8S/c1-4-31-21(26)19-13(2)20(22-14(19)3)17(25)12-32-18-8-7-15(11-16(18)24(27)28)33(29,30)23-9-5-6-10-23/h7-8,11,22H,4-6,9-10,12H2,1-3H3
InChIKeyBAIIFIMMDHQFEP-UHFFFAOYSA-N
XLogP2.76
TPSA148.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate (CID 3956951) is ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BAIIFIMMDHQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-4-31-21(26)19-13(2)20(22-14(19)3)17(25)12-32-18-8-7-15(11-16(18)24(27)28)33(29,30)23-9-5-6-10-23/h7-8,11,22H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3956951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).