4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine

C9H14BrN3O3S — CID 114814198

IUPAC4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
SMILESCOCCNS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C9H14BrN3O3S/c1-16-5-4-12-17(14,15)13-7-2-3-8(10)9(11)6-7/h2-3,6,12-13H,4-5,11H2,1H3
InChIKeySADBLSBDJAOQTO-UHFFFAOYSA-N
MW324.20 g/mol
LogP0.92
Rot. Bonds6

About 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine

4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine (PubChem CID 114814198) has the molecular formula C9H14BrN3O3S and a molecular weight of 324.20 g/mol. Its IUPAC name is 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
PubChem CID114814198
Molecular FormulaC9H14BrN3O3S
Molecular Weight324.20 g/mol
Exact Mass322.99
IUPAC Name4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
SMILESCOCCNS(=O)(=O)Nc1ccc(Br)c(N)c1
InChIInChI=1S/C9H14BrN3O3S/c1-16-5-4-12-17(14,15)13-7-2-3-8(10)9(11)6-7/h2-3,6,12-13H,4-5,11H2,1H3
InChIKeySADBLSBDJAOQTO-UHFFFAOYSA-N
XLogP0.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-4-N-(2-methoxyethylsulfamoyl)benzene-1,4-diamine
CID 114815986
N-(3-amino-4-bromophenyl)-2-methoxyethanesulfonamide
CID 79768293
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122
4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine
CID 114804266
3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816545
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816543
ethyl 4-(2-methoxyethylsulfamoylamino)benzoate
CID 114816306
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385
2-bromo-4-N-(methylsulfamoyl)benzene-1,4-diamine
CID 114804926
N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 79768205
5-(2-methoxyethylsulfamoylamino)benzene-1,3-dicarboxylic acid
CID 114814430

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine?
The IUPAC name of 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine (CID 114814198) is 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine?
The canonical SMILES for 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine is COCCNS(=O)(=O)Nc1ccc(Br)c(N)c1.
What is the InChIKey of 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine?
The InChIKey is SADBLSBDJAOQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3S/c1-16-5-4-12-17(14,15)13-7-2-3-8(10)9(11)6-7/h2-3,6,12-13H,4-5,11H2,1H3.
What are the key properties of 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine?
4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine has a molecular weight of 324.20 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine is sourced from PubChem (CID 114814198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).