3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide

C13H22FN3O2S — CID 63289077

IUPAC3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H22FN3O2S/c1-10(6-7-17(2)3)16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyMJZJZQZYPVXHKH-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.90
Rot. Bonds7

About 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 63289077) has the molecular formula C13H22FN3O2S and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID63289077
Molecular FormulaC13H22FN3O2S
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC Name3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H22FN3O2S/c1-10(6-7-17(2)3)16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyMJZJZQZYPVXHKH-UHFFFAOYSA-N
XLogP0.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
3-(aminomethyl)-4-fluoro-N-[1-(furan-2-yl)propan-2-yl]benzenesulfonamide
CID 63288766
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046576
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide (CID 63289077) is 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide is CC(CCN(C)C)NS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is MJZJZQZYPVXHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2S/c1-10(6-7-17(2)3)16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 63289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).