4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide

C13H19N3O3S — CID 120876015

IUPAC4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(C#N)cc1OC
InChIInChI=1S/C13H19N3O3S/c1-3-6-15-7-8-16-20(17,18)13-5-4-11(10-14)9-12(13)19-2/h4-5,9,15-16H,3,6-8H2,1-2H3
InChIKeyXTKPKUUKIMKJLU-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.84
Rot. Bonds8

About 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide

4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 120876015) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID120876015
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(C#N)cc1OC
InChIInChI=1S/C13H19N3O3S/c1-3-6-15-7-8-16-20(17,18)13-5-4-11(10-14)9-12(13)19-2/h4-5,9,15-16H,3,6-8H2,1-2H3
InChIKeyXTKPKUUKIMKJLU-UHFFFAOYSA-N
XLogP0.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-[2-(ethylamino)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 62664941
4-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039819
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
N-[1-(aminomethyl)cyclopentyl]-4-cyano-2-methoxybenzenesulfonamide;hydrochloride
CID 120875141
2-methoxy-N-propylbenzenesulfonamide
CID 23128752
3-[(4-cyano-2-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045411
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716507
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide (CID 120876015) is 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCNS(=O)(=O)c1ccc(C#N)cc1OC.
What is the InChIKey of 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is XTKPKUUKIMKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-6-15-7-8-16-20(17,18)13-5-4-11(10-14)9-12(13)19-2/h4-5,9,15-16H,3,6-8H2,1-2H3.
What are the key properties of 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide?
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120876015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).