5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

C12H16BrFN2O3S — CID 114464970

IUPAC5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3S/c1-8(2)7-19-4-3-16-20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,16H,1,3-4,7,15H2,2H3
InChIKeyGJUUFAMOXRITMN-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.04
Rot. Bonds7

About 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (PubChem CID 114464970) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
PubChem CID114464970
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3S/c1-8(2)7-19-4-3-16-20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,16H,1,3-4,7,15H2,2H3
InChIKeyGJUUFAMOXRITMN-UHFFFAOYSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464982
2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
5-amino-4-bromo-N-(2-bromoprop-2-enyl)-2-fluorobenzenesulfonamide
CID 116530612
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
N-[2-[(5-amino-4-bromo-2-fluorophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 116530631
2-amino-4-[2-(2-methylprop-2-enoxy)ethylamino]benzenesulfonamide
CID 114465302
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202296
5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
CID 106392799
4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
CID 102931784
5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-4-sulfonamide
CID 113258245

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (CID 114464970) is 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The InChIKey is GJUUFAMOXRITMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-8(2)7-19-4-3-16-20(17,18)12-6-11(15)9(13)5-10(12)14/h5-6,16H,1,3-4,7,15H2,2H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide has a molecular weight of 367.24 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 114464970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).