5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide

C13H23ClN2O3S — CID 81064068

IUPAC5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CCl)n(C(C)C)c1
InChIInChI=1S/C13H23ClN2O3S/c1-5-19-7-6-15(4)20(17,18)13-8-12(9-14)16(10-13)11(2)3/h8,10-11H,5-7,9H2,1-4H3
InChIKeyIYRJYGFPWQASJC-UHFFFAOYSA-N
MW322.86 g/mol
LogP2.46
Rot. Bonds8

About 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide

5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide (PubChem CID 81064068) has the molecular formula C13H23ClN2O3S and a molecular weight of 322.86 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide
PubChem CID81064068
Molecular FormulaC13H23ClN2O3S
Molecular Weight322.86 g/mol
Exact Mass322.11
IUPAC Name5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CCl)n(C(C)C)c1
InChIInChI=1S/C13H23ClN2O3S/c1-5-19-7-6-15(4)20(17,18)13-8-12(9-14)16(10-13)11(2)3/h8,10-11H,5-7,9H2,1-4H3
InChIKeyIYRJYGFPWQASJC-UHFFFAOYSA-N
XLogP2.46
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide (CID 81064068) is 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide is CCOCCN(C)S(=O)(=O)c1cc(CCl)n(C(C)C)c1.
What is the InChIKey of 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide?
The InChIKey is IYRJYGFPWQASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3S/c1-5-19-7-6-15(4)20(17,18)13-8-12(9-14)16(10-13)11(2)3/h8,10-11H,5-7,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide?
5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide has a molecular weight of 322.86 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide is sourced from PubChem (CID 81064068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).