2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene

C10H15BrIN3O2S — CID 114261617

IUPAC2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene
SMILESCN(CCCN)S(=O)(=O)Nc1cc(I)ccc1Br
InChIInChI=1S/C10H15BrIN3O2S/c1-15(6-2-5-13)18(16,17)14-10-7-8(12)3-4-9(10)11/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyYRFSRXUOFMVUDR-UHFFFAOYSA-N
MW448.12 g/mol
LogP1.99
Rot. Bonds6

About 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene

2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene (PubChem CID 114261617) has the molecular formula C10H15BrIN3O2S and a molecular weight of 448.12 g/mol. Its IUPAC name is 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene.

Molecular Properties

Compound Name2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene
PubChem CID114261617
Molecular FormulaC10H15BrIN3O2S
Molecular Weight448.12 g/mol
Exact Mass446.91
IUPAC Name2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene
SMILESCN(CCCN)S(=O)(=O)Nc1cc(I)ccc1Br
InChIInChI=1S/C10H15BrIN3O2S/c1-15(6-2-5-13)18(16,17)14-10-7-8(12)3-4-9(10)11/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyYRFSRXUOFMVUDR-UHFFFAOYSA-N
XLogP1.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.12
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,4-dibromobenzene
CID 106007389
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-3-bromopyridine
CID 106076050
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-4-bromo-2-fluorobenzene
CID 114141108
2-[[3-aminopropyl(methyl)sulfamoyl]amino]-4-bromo-1-chlorobenzene
CID 114141037
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-3-fluoro-2-iodobenzene
CID 114261612
1-chloro-2-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-4-iodobenzene
CID 114261610
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-2-(trifluoromethyl)benzene
CID 106003250
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-2,3,4-trifluorobenzene
CID 61456312
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-4-ethylbenzene
CID 54952240
3-[[3-aminopropyl(methyl)sulfamoyl]amino]-2-methylpyridine
CID 79042089
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-2-methoxybenzene
CID 54952343

Frequently Asked Questions

What is the IUPAC name of 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene?
The IUPAC name of 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene (CID 114261617) is 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene.
What is the SMILES notation for 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene?
The canonical SMILES for 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene is CN(CCCN)S(=O)(=O)Nc1cc(I)ccc1Br.
What is the InChIKey of 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene?
The InChIKey is YRFSRXUOFMVUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrIN3O2S/c1-15(6-2-5-13)18(16,17)14-10-7-8(12)3-4-9(10)11/h3-4,7,14H,2,5-6,13H2,1H3.
What are the key properties of 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene?
2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene has a molecular weight of 448.12 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene is sourced from PubChem (CID 114261617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).