2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide

C13H20FN3O3S — CID 63288245

IUPAC2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FN3O3S/c1-4-17(9-13(18)16(2)3)21(19,20)11-5-6-12(14)10(7-11)8-15/h5-7H,4,8-9,15H2,1-3H3
InChIKeyOAOREBPRNSAVIH-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.38
Rot. Bonds6

About 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide

2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 63288245) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
PubChem CID63288245
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FN3O3S/c1-4-17(9-13(18)16(2)3)21(19,20)11-5-6-12(14)10(7-11)8-15/h5-7H,4,8-9,15H2,1-3H3
InChIKeyOAOREBPRNSAVIH-UHFFFAOYSA-N
XLogP0.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 106919187
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587604
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
2-[(5-amino-2,3-difluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 65020746
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
3-(aminomethyl)-N-cyclopentyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63287839
2-[[5-(aminomethyl)thiophen-2-yl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 106266214
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587581
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide (CID 63288245) is 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is OAOREBPRNSAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-4-17(9-13(18)16(2)3)21(19,20)11-5-6-12(14)10(7-11)8-15/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 317.39 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 63288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).