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

C13H19BrClN3O2S — CID 106073444

IUPAC2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene
SMILESCN(CCCNC1CC1)S(=O)(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-6-3-10(15)9-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3
InChIKeySLABPQMYYWNUDC-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.83
Rot. Bonds8

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

2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene (PubChem CID 106073444) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene.

Molecular Properties

Compound Name2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene
PubChem CID106073444
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC Name2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene
SMILESCN(CCCNC1CC1)S(=O)(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-6-3-10(15)9-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3
InChIKeySLABPQMYYWNUDC-UHFFFAOYSA-N
XLogP2.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.83
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-hydroxypropyl(methyl)sulfamoyl]amino]benzene
CID 114135273
1-bromo-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-fluorobenzene
CID 106087475
1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-2-fluoro-4-methylbenzene
CID 106031029
methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
CID 81264072
N-(2-bromo-5-chlorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106073353
3-chloro-2-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]pyridine
CID 106086534
1-bromo-2-[[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]methyl]benzene
CID 106051888
N'-[(2-bromo-4-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 107987676
1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]-4-methylsulfanylbenzene
CID 106057758
3-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]pyridazine
CID 106084052
N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106043185
4-chloro-1-methyl-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106031151

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene?
The IUPAC name of 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene (CID 106073444) is 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene.
What is the SMILES notation for 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene?
The canonical SMILES for 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene is CN(CCCNC1CC1)S(=O)(=O)Nc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene?
The InChIKey is SLABPQMYYWNUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O2S/c1-18(8-2-7-16-11-4-5-11)21(19,20)17-13-6-3-10(15)9-12(13)14/h3,6,9,11,16-17H,2,4-5,7-8H2,1H3.
What are the key properties of 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene?
2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene has a molecular weight of 396.74 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene is sourced from PubChem (CID 106073444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).