ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H27N3O8S — CID 4254143

IUPACethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N3O8S/c1-6-23(7-2)33(29,30)15-9-10-18(16(11-15)24(27)28)32-12-17(25)20-13(4)19(14(5)22-20)21(26)31-8-3/h9-11,22H,6-8,12H2,1-5H3
InChIKeyLVDTWUVRAXSGEL-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.01
Rot. Bonds11

About ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4254143) has the molecular formula C21H27N3O8S and a molecular weight of 481.53 g/mol. Its IUPAC name is ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4254143
Molecular FormulaC21H27N3O8S
Molecular Weight481.53 g/mol
Exact Mass481.15
IUPAC Nameethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N3O8S/c1-6-23(7-2)33(29,30)15-9-10-18(16(11-15)24(27)28)32-12-17(25)20-13(4)19(14(5)22-20)21(26)31-8-3/h9-11,22H,6-8,12H2,1-5H3
InChIKeyLVDTWUVRAXSGEL-UHFFFAOYSA-N
XLogP3.01
TPSA148.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.01
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4254143) is ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVDTWUVRAXSGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O8S/c1-6-23(7-2)33(29,30)15-9-10-18(16(11-15)24(27)28)32-12-17(25)20-13(4)19(14(5)22-20)21(26)31-8-3/h9-11,22H,6-8,12H2,1-5H3.
What are the key properties of ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4254143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).