2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide

C12H21N3O3S — CID 80646158

IUPAC2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCCOC)cc1N
InChIInChI=1S/C12H21N3O3S/c1-14-19(16,17)12-6-5-10(9-11(12)13)15-7-3-4-8-18-2/h5-6,9,14-15H,3-4,7-8,13H2,1-2H3
InChIKeyRZYITQSFXGZVKM-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.02
Rot. Bonds8

About 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide

2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide (PubChem CID 80646158) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide
PubChem CID80646158
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCCOC)cc1N
InChIInChI=1S/C12H21N3O3S/c1-14-19(16,17)12-6-5-10(9-11(12)13)15-7-3-4-8-18-2/h5-6,9,14-15H,3-4,7-8,13H2,1-2H3
InChIKeyRZYITQSFXGZVKM-UHFFFAOYSA-N
XLogP1.02
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
CID 82942729
2-[3-amino-4-(methylsulfamoyl)anilino]ethyl carbamate
CID 83202387
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385
2-amino-4-(3-cyclopentylpropylamino)-N-methylbenzenesulfonamide
CID 106007200
2-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 80646367
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
4-amino-3-(3-methoxypropylamino)-N-methylbenzenesulfonamide
CID 82898084
2-amino-4-(3-fluoro-4-methylanilino)-N-methylbenzenesulfonamide
CID 80642093
2-amino-N-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393801

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide (CID 80646158) is 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCCCOC)cc1N.
What is the InChIKey of 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide?
The InChIKey is RZYITQSFXGZVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-14-19(16,17)12-6-5-10(9-11(12)13)15-7-3-4-8-18-2/h5-6,9,14-15H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide?
2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 80646158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).