N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

C12H20FN3O2S — CID 106032493

IUPACN-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCN(C)C)ccc1F
InChIInChI=1S/C12H20FN3O2S/c1-14-9-10-8-11(4-5-12(10)13)19(17,18)15-6-7-16(2)3/h4-5,8,14-15H,6-7,9H2,1-3H3
InChIKeyPXNDTXQAUNCULL-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.38
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106032493) has the molecular formula C12H20FN3O2S and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106032493
Molecular FormulaC12H20FN3O2S
Molecular Weight289.38 g/mol
Exact Mass289.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCN(C)C)ccc1F
InChIInChI=1S/C12H20FN3O2S/c1-14-9-10-8-11(4-5-12(10)13)19(17,18)15-6-7-16(2)3/h4-5,8,14-15H,6-7,9H2,1-3H3
InChIKeyPXNDTXQAUNCULL-UHFFFAOYSA-N
XLogP0.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106034867
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946
4-fluoro-3-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089510
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
4-fluoro-3-(methylaminomethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378168
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106032493) is N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCCN(C)C)ccc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is PXNDTXQAUNCULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O2S/c1-14-9-10-8-11(4-5-12(10)13)19(17,18)15-6-7-16(2)3/h4-5,8,14-15H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 289.38 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).