5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

C12H19BrFN3O2S — CID 106032600

IUPAC5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(Br)cc(S(=O)(=O)NCCN(C)C)c1F
InChIInChI=1S/C12H19BrFN3O2S/c1-15-8-9-6-10(13)7-11(12(9)14)20(18,19)16-4-5-17(2)3/h6-7,15-16H,4-5,8H2,1-3H3
InChIKeySLKVZMYNNJNOMY-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.15
Rot. Bonds7

About 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106032600) has the molecular formula C12H19BrFN3O2S and a molecular weight of 368.27 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106032600
Molecular FormulaC12H19BrFN3O2S
Molecular Weight368.27 g/mol
Exact Mass367.04
IUPAC Name5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(Br)cc(S(=O)(=O)NCCN(C)C)c1F
InChIInChI=1S/C12H19BrFN3O2S/c1-15-8-9-6-10(13)7-11(12(9)14)20(18,19)16-4-5-17(2)3/h6-7,15-16H,4-5,8H2,1-3H3
InChIKeySLKVZMYNNJNOMY-UHFFFAOYSA-N
XLogP1.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018935
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032493
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
5-bromo-2-fluoro-3-(methylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070077
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106065829
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
N-[2-(dimethylamino)ethyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 118636668
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
2-amino-N-[2-(dimethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 54888461
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
5-bromo-N-[2-(dimethylamino)ethyl]-2-hydrazinylpyridine-3-sulfonamide
CID 61299692

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106032600) is 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(Br)cc(S(=O)(=O)NCCN(C)C)c1F.
What is the InChIKey of 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is SLKVZMYNNJNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrFN3O2S/c1-15-8-9-6-10(13)7-11(12(9)14)20(18,19)16-4-5-17(2)3/h6-7,15-16H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).