5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H18BrFN2O3S — CID 116530173

IUPAC5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H18BrFN2O3S/c1-17(8-9-4-2-3-5-20-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h6-7,9H,2-5,8,16H2,1H3
InChIKeyOPEBDAZRLZSORG-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.36
Rot. Bonds4

About 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 116530173) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID116530173
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H18BrFN2O3S/c1-17(8-9-4-2-3-5-20-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h6-7,9H,2-5,8,16H2,1H3
InChIKeyOPEBDAZRLZSORG-UHFFFAOYSA-N
XLogP2.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 116530548
4-(aminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 79190871
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654
5-fluoro-2-(hydroxymethyl)-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 102919764
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 119040582
5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 116529919

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 116530173) is 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCCO1)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is OPEBDAZRLZSORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-17(8-9-4-2-3-5-20-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 381.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 116530173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).