1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene

C12H19BrFN3O2S — CID 106067142

IUPAC1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
SMILESCCNCCCN(C)S(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H19BrFN3O2S/c1-3-15-7-4-8-17(2)20(18,19)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,3-4,7-8H2,1-2H3
InChIKeyBJLAGYZCDGAJBG-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.18
Rot. Bonds8

About 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene

1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene (PubChem CID 106067142) has the molecular formula C12H19BrFN3O2S and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
PubChem CID106067142
Molecular FormulaC12H19BrFN3O2S
Molecular Weight368.27 g/mol
Exact Mass367.04
IUPAC Name1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
SMILESCCNCCCN(C)S(=O)(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H19BrFN3O2S/c1-3-15-7-4-8-17(2)20(18,19)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,3-4,7-8H2,1-2H3
InChIKeyBJLAGYZCDGAJBG-UHFFFAOYSA-N
XLogP2.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-fluorophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106067092
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106067072
2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106078274
5-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylpyridine
CID 106073291
2-bromo-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-1-methylbenzene
CID 114134965
2-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-1-fluoro-3-methylbenzene
CID 106083766
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-2-(trifluoromethyl)benzene
CID 106003250
1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106090210
2-chloro-1-methyl-4-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]benzene
CID 106039174
2-bromo-5-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 115296004
1-[1-[[3-(ethylamino)propyl-methylsulfamoyl]amino]ethyl]-3-fluorobenzene
CID 106000708
2-[[3-(ethylamino)propyl-methylsulfamoyl]amino]pyrimidine
CID 114141697

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene (CID 106067142) is 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene is CCNCCCN(C)S(=O)(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene?
The InChIKey is BJLAGYZCDGAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrFN3O2S/c1-3-15-7-4-8-17(2)20(18,19)16-10-5-6-11(13)12(14)9-10/h5-6,9,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene?
1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene has a molecular weight of 368.27 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene is sourced from PubChem (CID 106067142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).