2-[4-(2-bromophenyl)sulfonylbutyl]guanidine

C11H16BrN3O2S — CID 57006965

IUPAC2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
SMILESNC(N)=NCCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H16BrN3O2S/c12-9-5-1-2-6-10(9)18(16,17)8-4-3-7-15-11(13)14/h1-2,5-6H,3-4,7-8H2,(H4,13,14,15)
InChIKeyUYFGRFJOIDEVPU-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.28
Rot. Bonds6

About 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine

2-[4-(2-bromophenyl)sulfonylbutyl]guanidine (PubChem CID 57006965) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
PubChem CID57006965
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
SMILESNC(N)=NCCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H16BrN3O2S/c12-9-5-1-2-6-10(9)18(16,17)8-4-3-7-15-11(13)14/h1-2,5-6H,3-4,7-8H2,(H4,13,14,15)
InChIKeyUYFGRFJOIDEVPU-UHFFFAOYSA-N
XLogP1.28
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
5-(2-bromophenyl)sulfonylpentan-2-one
CID 64641819
1-(2-azidoethylsulfonyl)-2-bromobenzene
CID 61397012
1-bromo-2-propylsulfonylbenzene
CID 54596100
4-(2-bromophenyl)sulfonylbutan-2-one
CID 64641636
6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714646
1-bromo-2-(chloromethylsulfonyl)benzene
CID 13279454
2-bromobenzenesulfonamide;hydrochloride
CID 172836390
2-bromobenzenesulfonate
CID 23001018
6-(2-bromophenyl)sulfonyl-N-propylhexan-3-amine
CID 106807752
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
CID 111108985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine?
The IUPAC name of 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine (CID 57006965) is 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine is NC(N)=NCCCCS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine?
The InChIKey is UYFGRFJOIDEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c12-9-5-1-2-6-10(9)18(16,17)8-4-3-7-15-11(13)14/h1-2,5-6H,3-4,7-8H2,(H4,13,14,15).
What are the key properties of 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine?
2-[4-(2-bromophenyl)sulfonylbutyl]guanidine has a molecular weight of 334.24 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfonylbutyl]guanidine is sourced from PubChem (CID 57006965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).