5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline

C14H22FN3O2S — CID 116791826

IUPAC5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3
InChIKeyKNMOMLLZGSWUOO-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.43
Rot. Bonds4

About 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline

5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline (PubChem CID 116791826) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
PubChem CID116791826
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3
InChIKeyKNMOMLLZGSWUOO-UHFFFAOYSA-N
XLogP1.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.43
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

3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
CID 62886779
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
CID 62886601
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 79179850
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline?
The IUPAC name of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline (CID 116791826) is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline is Cc1c(N)cc(S(=O)(=O)N2CCCC2CN(C)C)cc1F.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline?
The InChIKey is KNMOMLLZGSWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-10-13(15)7-12(8-14(10)16)21(19,20)18-6-4-5-11(18)9-17(2)3/h7-8,11H,4-6,9,16H2,1-3H3.
What are the key properties of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline?
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline has a molecular weight of 315.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline is sourced from PubChem (CID 116791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).