2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene

C11H17BrFN3O2S — CID 106078274

IUPAC2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
SMILESCNCCCN(C)S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H17BrFN3O2S/c1-14-6-3-7-16(2)19(17,18)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeyOLFWHDAFPSBKBU-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.79
Rot. Bonds7

About 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene

2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene (PubChem CID 106078274) has the molecular formula C11H17BrFN3O2S and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
PubChem CID106078274
Molecular FormulaC11H17BrFN3O2S
Molecular Weight354.25 g/mol
Exact Mass353.02
IUPAC Name2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
SMILESCNCCCN(C)S(=O)(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H17BrFN3O2S/c1-14-6-3-7-16(2)19(17,18)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeyOLFWHDAFPSBKBU-UHFFFAOYSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.79
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

1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
CID 106067142
5-bromo-1,3-difluoro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106066650
2-bromo-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-1-methylbenzene
CID 114134965
1-methoxy-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106031237
1-methoxy-2-methyl-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106053283
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-2-(trifluoromethyl)benzene
CID 106003250
N-(3-bromo-4-fluorophenyl)ethanesulfonamide
CID 104779628
4-bromo-1-chloro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106056678
1-chloro-4-fluoro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106088483
1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106090210
1,2,4-trichloro-5-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106057712
1,4-difluoro-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106058043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene?
The IUPAC name of 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene (CID 106078274) is 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene is CNCCCN(C)S(=O)(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene?
The InChIKey is OLFWHDAFPSBKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrFN3O2S/c1-14-6-3-7-16(2)19(17,18)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene?
2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene has a molecular weight of 354.25 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 106078274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).