N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline

C15H23NO3S — CID 114468837

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
SMILESC=C(C)COCCNc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C15H23NO3S/c1-4-11-20(17,18)15-7-5-14(6-8-15)16-9-10-19-12-13(2)3/h5-8,16H,2,4,9-12H2,1,3H3
InChIKeyBJIAGRQQTKHEJV-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds9

About N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline

N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline (PubChem CID 114468837) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
PubChem CID114468837
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
SMILESC=C(C)COCCNc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C15H23NO3S/c1-4-11-20(17,18)15-7-5-14(6-8-15)16-9-10-19-12-13(2)3/h5-8,16H,2,4,9-12H2,1,3H3
InChIKeyBJIAGRQQTKHEJV-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methylprop-2-enoxy)ethylamino]-N-propylbenzenesulfonamide
CID 114468845
N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 115698632
2-[2-(4-ethylsulfonylanilino)ethoxy]acetamide
CID 106239804
N-butyl-4-propylsulfonylaniline
CID 43453437
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
2-[2-[[4-(propylamino)phenyl]sulfonylamino]ethoxy]acetamide
CID 106240983
4-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698761
2-[2-[4-(ethylsulfamoyl)anilino]ethoxy]acetic acid
CID 79457379
2-amino-4-[2-(2-methylprop-2-enoxy)ethylamino]benzenesulfonamide
CID 114465302
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
2-(4-propylsulfonylanilino)oxyacetic acid
CID 113498190

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline (CID 114468837) is N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline is C=C(C)COCCNc1ccc(S(=O)(=O)CCC)cc1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline?
The InChIKey is BJIAGRQQTKHEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-11-20(17,18)15-7-5-14(6-8-15)16-9-10-19-12-13(2)3/h5-8,16H,2,4,9-12H2,1,3H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline?
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline has a molecular weight of 297.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline is sourced from PubChem (CID 114468837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).