2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide

C9H16N4O4S2 — CID 80645656

IUPAC2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCS(N)(=O)=O)cc1N
InChIInChI=1S/C9H16N4O4S2/c1-12-19(16,17)9-3-2-7(6-8(9)10)13-4-5-18(11,14)15/h2-3,6,12-13H,4-5,10H2,1H3,(H2,11,14,15)
InChIKeyGBCGDYRMHUOSKQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP-1.12
Rot. Bonds6

About 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide

2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide (PubChem CID 80645656) has the molecular formula C9H16N4O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
PubChem CID80645656
Molecular FormulaC9H16N4O4S2
Molecular Weight308.38 g/mol
Exact Mass308.06
IUPAC Name2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCS(N)(=O)=O)cc1N
InChIInChI=1S/C9H16N4O4S2/c1-12-19(16,17)9-3-2-7(6-8(9)10)13-4-5-18(11,14)15/h2-3,6,12-13H,4-5,10H2,1H3,(H2,11,14,15)
InChIKeyGBCGDYRMHUOSKQ-UHFFFAOYSA-N
XLogP-1.12
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
CID 82942729
2-[3-amino-4-(methylsulfamoyl)anilino]ethyl carbamate
CID 83202387
2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide
CID 80646158
2-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 80646367
2-amino-4-(3-cyclopentylpropylamino)-N-methylbenzenesulfonamide
CID 106007200
2-amino-4-(3-fluoro-4-methylanilino)-N-methylbenzenesulfonamide
CID 80642093
2-amino-N-methyl-4-(2-pyridin-3-ylethylamino)benzenesulfonamide
CID 80641958
2-amino-N-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393801
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide (CID 80645656) is 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(NCCS(N)(=O)=O)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide?
The InChIKey is GBCGDYRMHUOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S2/c1-12-19(16,17)9-3-2-7(6-8(9)10)13-4-5-18(11,14)15/h2-3,6,12-13H,4-5,10H2,1H3,(H2,11,14,15).
What are the key properties of 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide?
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide has a molecular weight of 308.38 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide is sourced from PubChem (CID 80645656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).