1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole

C14H16N2O5S — CID 166397409

IUPAC1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole
SMILESCCc1ccc(OC)c(S(=O)(=O)n2c(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c1-4-11-6-7-12(21-3)13(9-11)22(19,20)15-10(2)5-8-14(15)16(17)18/h5-9H,4H2,1-3H3
InChIKeyHKGRWQNOXIKVOT-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.51
Rot. Bonds5

About 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole

1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole (PubChem CID 166397409) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole.

Molecular Properties

Compound Name1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole
PubChem CID166397409
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole
SMILESCCc1ccc(OC)c(S(=O)(=O)n2c(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5S/c1-4-11-6-7-12(21-3)13(9-11)22(19,20)15-10(2)5-8-14(15)16(17)18/h5-9H,4H2,1-3H3
InChIKeyHKGRWQNOXIKVOT-UHFFFAOYSA-N
XLogP2.51
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole?
The IUPAC name of 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole (CID 166397409) is 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole.
What is the SMILES notation for 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole?
The canonical SMILES for 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole is CCc1ccc(OC)c(S(=O)(=O)n2c(C)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole?
The InChIKey is HKGRWQNOXIKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-11-6-7-12(21-3)13(9-11)22(19,20)15-10(2)5-8-14(15)16(17)18/h5-9H,4H2,1-3H3.
What are the key properties of 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole?
1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole has a molecular weight of 324.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole is sourced from PubChem (CID 166397409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).