4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline

C13H20FN3O2S — CID 62885550

IUPAC4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H20FN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-6-5-10(15)8-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyULMNYGXOLBKEHB-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline (PubChem CID 62885550) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
PubChem CID62885550
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H20FN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-6-5-10(15)8-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyULMNYGXOLBKEHB-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
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

1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 79179850
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
1-(4-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056572
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline?
The IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline (CID 62885550) is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline is CN(C)CC1CCCN1S(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline?
The InChIKey is ULMNYGXOLBKEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-6-5-10(15)8-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3.
What are the key properties of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline?
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline has a molecular weight of 301.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline is sourced from PubChem (CID 62885550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).