2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide

C10H14BrFN2O2S — CID 28731525

IUPAC2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]CC[NH2+]Cc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN2O2S/c1-17(15,16)14-5-4-13-7-8-6-9(11)2-3-10(8)12/h2-3,6,13H,4-5,7H2,1H3/q-1/p+1
InChIKeyYQGXOFYFCFTZDU-UHFFFAOYSA-O
MW325.20 g/mol
LogP0.98
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide

2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide (PubChem CID 28731525) has the molecular formula C10H14BrFN2O2S and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
PubChem CID28731525
Molecular FormulaC10H14BrFN2O2S
Molecular Weight325.20 g/mol
Exact Mass323.99
IUPAC Name2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]CC[NH2+]Cc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN2O2S/c1-17(15,16)14-5-4-13-7-8-6-9(11)2-3-10(8)12/h2-3,6,13H,4-5,7H2,1H3/q-1/p+1
InChIKeyYQGXOFYFCFTZDU-UHFFFAOYSA-O
XLogP0.98
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102139
N'-[(5-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103874872
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 106264335
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 107951116
[(5-Bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
CID 28419754
N-((3-bromophenyl)methyl)methanesulfonamide
CID 6464358
1-[(2-Bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 30270179
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[(3-bromophenyl)methyl]-2-(methanesulfonamido)-2-methylpropanamide
CID 71998791
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide (CID 28731525) is 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide is CS(=O)(=O)[N-]CC[NH2+]Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
The InChIKey is YQGXOFYFCFTZDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13BrFN2O2S/c1-17(15,16)14-5-4-13-7-8-6-9(11)2-3-10(8)12/h2-3,6,13H,4-5,7H2,1H3/q-1/p+1.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide?
2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide has a molecular weight of 325.20 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide is sourced from PubChem (CID 28731525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).