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

C13H19BrFN3O2S — CID 106087475

IUPAC1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene
SMILESCN(CCCNC1CC1)S(=O)(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-9-10(15)3-6-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3
InChIKeyCVMLZRLRLVEBNG-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.32
Rot. Bonds8

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

1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene (PubChem CID 106087475) has the molecular formula C13H19BrFN3O2S and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene
PubChem CID106087475
Molecular FormulaC13H19BrFN3O2S
Molecular Weight380.28 g/mol
Exact Mass379.04
IUPAC Name1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene
SMILESCN(CCCNC1CC1)S(=O)(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-9-10(15)3-6-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3
InChIKeyCVMLZRLRLVEBNG-UHFFFAOYSA-N
XLogP2.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.32
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

2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene
CID 106073444
1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-2-fluoro-4-methylbenzene
CID 106031029
1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-methylsulfanylbenzene
CID 106057758
N'-[(2-bromo-5-fluorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 113409156
1-chloro-4-fluoro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106088483
1-bromo-2-[[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]methyl]benzene
CID 106051888
1,4-difluoro-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106058043
3-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]pyridazine
CID 106084052
2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,4-dibromobenzene
CID 106007389
3-chloro-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]pyridine
CID 106086534
N-(2-bromo-5-chlorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106073353
2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-5-methyl-1,3-thiazole
CID 106060914

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene?
The IUPAC name of 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene (CID 106087475) is 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene is CN(CCCNC1CC1)S(=O)(=O)Nc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene?
The InChIKey is CVMLZRLRLVEBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-9-10(15)3-6-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3.
What are the key properties of 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene?
1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene has a molecular weight of 380.28 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene is sourced from PubChem (CID 106087475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).