N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C13H19N3O5S — CID 4780045

IUPACN-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-21-9-6-14-12-5-4-11(10-13(12)16(17)18)22(19,20)15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyQBYOVVBVXKQLSM-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.44
Rot. Bonds7

About N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4780045) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4780045
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-21-9-6-14-12-5-4-11(10-13(12)16(17)18)22(19,20)15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyQBYOVVBVXKQLSM-UHFFFAOYSA-N
XLogP1.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4780045) is N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is QBYOVVBVXKQLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-21-9-6-14-12-5-4-11(10-13(12)16(17)18)22(19,20)15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 329.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4780045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).