1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene

C12H20FN3O3S — CID 114813776

IUPAC1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene
SMILESCOCCNS(=O)(=O)N(CCCN)c1ccccc1F
InChIInChI=1S/C12H20FN3O3S/c1-19-10-8-15-20(17,18)16(9-4-7-14)12-6-3-2-5-11(12)13/h2-3,5-6,15H,4,7-10,14H2,1H3
InChIKeyVOUCGSYRBDXWFQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.46
Rot. Bonds9

About 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene

1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene (PubChem CID 114813776) has the molecular formula C12H20FN3O3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene.

Molecular Properties

Compound Name1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene
PubChem CID114813776
Molecular FormulaC12H20FN3O3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene
SMILESCOCCNS(=O)(=O)N(CCCN)c1ccccc1F
InChIInChI=1S/C12H20FN3O3S/c1-19-10-8-15-20(17,18)16(9-4-7-14)12-6-3-2-5-11(12)13/h2-3,5-6,15H,4,7-10,14H2,1H3
InChIKeyVOUCGSYRBDXWFQ-UHFFFAOYSA-N
XLogP0.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-(2-fluorophenyl)-2-methylpropane-2-sulfonamide
CID 63688577
N'-(2-fluorophenyl)-N'-(3-methoxypropyl)propane-1,3-diamine
CID 54935456
4-[N-(2-methoxyethylsulfamoyl)anilino]butanoic acid
CID 114814446
N-(3-aminopropyl)-2-methoxy-N-(2-methylphenyl)ethanesulfonamide
CID 55009877
1-amino-2-[ethyl(2-methoxyethylsulfamoyl)amino]ethane
CID 114813872
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]methanesulfonamide
CID 113069709
N'-(2-ethylsulfonylethyl)-N'-(2-fluorophenyl)propane-1,3-diamine
CID 43807495
1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
CID 114814057
2-amino-3-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 62058435
N-(3-aminopropyl)-N-(3-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 63290337
1-[3-aminopropyl(ethylsulfamoyl)amino]-3-fluorobenzene
CID 114803403
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]benzenesulfonamide
CID 113069714

Frequently Asked Questions

What is the IUPAC name of 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene?
The IUPAC name of 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene (CID 114813776) is 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene.
What is the SMILES notation for 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene?
The canonical SMILES for 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene is COCCNS(=O)(=O)N(CCCN)c1ccccc1F.
What is the InChIKey of 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene?
The InChIKey is VOUCGSYRBDXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O3S/c1-19-10-8-15-20(17,18)16(9-4-7-14)12-6-3-2-5-11(12)13/h2-3,5-6,15H,4,7-10,14H2,1H3.
What are the key properties of 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene?
1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene has a molecular weight of 305.37 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-aminopropyl(2-methoxyethylsulfamoyl)amino]-2-fluorobenzene is sourced from PubChem (CID 114813776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).