3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide

C13H18N2O4S — CID 47121937

IUPAC3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O4S/c1-18-8-9-19-7-3-6-15-20(16,17)13-5-2-4-12(10-13)11-14/h2,4-5,10,15H,3,6-9H2,1H3
InChIKeyRAOYODBYKHFMSC-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.89
Rot. Bonds9

About 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide

3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide (PubChem CID 47121937) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
PubChem CID47121937
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O4S/c1-18-8-9-19-7-3-6-15-20(16,17)13-5-2-4-12(10-13)11-14/h2,4-5,10,15H,3,6-9H2,1H3
InChIKeyRAOYODBYKHFMSC-UHFFFAOYSA-N
XLogP0.89
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
CID 55559817
4-[(3-cyanophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 112727914
N-(2-cyanophenyl)-3-(3-methoxypropylsulfamoyl)benzamide
CID 109063792
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-(2-piperidin-4-yloxyethyl)benzenesulfonamide
CID 63870489
3-(benzenesulfonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 11978633

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide (CID 47121937) is 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide is COCCOCCCNS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
The InChIKey is RAOYODBYKHFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-8-9-19-7-3-6-15-20(16,17)13-5-2-4-12(10-13)11-14/h2,4-5,10,15H,3,6-9H2,1H3.
What are the key properties of 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide?
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 47121937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).