4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline

C11H15N3O5S — CID 103538293

IUPAC4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H15N3O5S/c1-19-9-4-5-13(7-9)20(17,18)11-3-2-8(12)6-10(11)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyGXQPAQDVEJDQTK-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.59
Rot. Bonds4

About 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline

4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline (PubChem CID 103538293) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
PubChem CID103538293
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H15N3O5S/c1-19-9-4-5-13(7-9)20(17,18)11-3-2-8(12)6-10(11)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyGXQPAQDVEJDQTK-UHFFFAOYSA-N
XLogP0.59
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline (CID 103538293) is 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline is COC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline?
The InChIKey is GXQPAQDVEJDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-19-9-4-5-13(7-9)20(17,18)11-3-2-8(12)6-10(11)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3.
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline?
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline has a molecular weight of 301.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline is sourced from PubChem (CID 103538293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).