2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide

C13H12BrFN2O3S — CID 82859351

IUPAC2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide
SMILESCOc1cc(Br)cc(NS(=O)(=O)c2c(N)cccc2F)c1
InChIInChI=1S/C13H12BrFN2O3S/c1-20-10-6-8(14)5-9(7-10)17-21(18,19)13-11(15)3-2-4-12(13)16/h2-7,17H,16H2,1H3
InChIKeyRTRXEZLEEQOUGG-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.98
Rot. Bonds4

About 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide

2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide (PubChem CID 82859351) has the molecular formula C13H12BrFN2O3S and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide
PubChem CID82859351
Molecular FormulaC13H12BrFN2O3S
Molecular Weight375.22 g/mol
Exact Mass373.97
IUPAC Name2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide
SMILESCOc1cc(Br)cc(NS(=O)(=O)c2c(N)cccc2F)c1
InChIInChI=1S/C13H12BrFN2O3S/c1-20-10-6-8(14)5-9(7-10)17-21(18,19)13-11(15)3-2-4-12(13)16/h2-7,17H,16H2,1H3
InChIKeyRTRXEZLEEQOUGG-UHFFFAOYSA-N
XLogP2.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-bromo-5-methoxyphenyl)-6-chlorobenzenesulfonamide
CID 82859345
4-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbenzenesulfonamide
CID 82859346
2-amino-N-(4-bromo-3-fluorophenyl)-6-fluorobenzenesulfonamide
CID 65434879
2-bromo-N-(3-bromo-5-methoxyphenyl)benzenesulfonamide
CID 82860132
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)benzenesulfonamide
CID 82859753
2-amino-N-(4-bromo-2-ethylphenyl)-6-fluorobenzenesulfonamide
CID 81289719
6-amino-N-(3-bromo-5-methoxyphenyl)pyridine-3-sulfonamide
CID 82858181
4-bromo-N-(3,5-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 98000872
2-amino-N-(3-bromophenyl)-6-methylbenzenesulfonamide
CID 43452387
2-amino-N-(3-fluoro-4-methoxyphenyl)-6-methylbenzenesulfonamide
CID 43452572
2-N-(3-bromo-5-methoxyphenyl)benzene-1,2-diamine
CID 82857715
N-(3-bromo-5-methoxyphenyl)-1-phenylmethanesulfonamide
CID 135348470

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide (CID 82859351) is 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide is COc1cc(Br)cc(NS(=O)(=O)c2c(N)cccc2F)c1.
What is the InChIKey of 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide?
The InChIKey is RTRXEZLEEQOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3S/c1-20-10-6-8(14)5-9(7-10)17-21(18,19)13-11(15)3-2-4-12(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide?
2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide has a molecular weight of 375.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide is sourced from PubChem (CID 82859351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).