5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

C12H16BrFN2O3S — CID 116530548

IUPAC5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3S/c1-7-11(3-4-19-7)16(2)20(17,18)12-6-10(15)8(13)5-9(12)14/h5-7,11H,3-4,15H2,1-2H3
InChIKeyDEYDAHBQEPDNFC-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 116530548) 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-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID116530548
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H16BrFN2O3S/c1-7-11(3-4-19-7)16(2)20(17,18)12-6-10(15)8(13)5-9(12)14/h5-7,11H,3-4,15H2,1-2H3
InChIKeyDEYDAHBQEPDNFC-UHFFFAOYSA-N
XLogP1.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.97
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

5-amino-3-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82741220
5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 116529919
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748477
2-fluoro-N-methyl-5-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82749260
5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748457
2-bromo-5-(hydroxymethyl)-N-methyl-N-(2-methyloxolan-3-yl)thiophene-3-sulfonamide
CID 82745499
4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
CID 82729852
5-amino-2,4-difluoro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725317
2-hydrazinyl-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82740399
2-(aminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735715
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 116530548) is 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is CC1OCCC1N(C)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is DEYDAHBQEPDNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-7-11(3-4-19-7)16(2)20(17,18)12-6-10(15)8(13)5-9(12)14/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 367.24 g/mol, XLogP of 1.97, 3 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-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 116530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).