1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine

C14H22FN3O2S — CID 82846137

IUPAC1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-17(4-2)11-7-8-18(10-11)21(19,20)12-5-6-14(16)13(15)9-12/h5-6,9,11H,3-4,7-8,10,16H2,1-2H3
InChIKeyXCQKKNBGAFNCJK-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine

1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine (PubChem CID 82846137) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
PubChem CID82846137
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H22FN3O2S/c1-3-17(4-2)11-7-8-18(10-11)21(19,20)12-5-6-14(16)13(15)9-12/h5-6,9,11H,3-4,7-8,10,16H2,1-2H3
InChIKeyXCQKKNBGAFNCJK-UHFFFAOYSA-N
XLogP1.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.51
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

5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
1-(2-amino-5-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168219
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
N,N-diethyl-1-(2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 63169136
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
1-(2-amino-4-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168088
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
5-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
CID 63175065
1-(2-amino-6-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168134
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine (CID 82846137) is 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)C1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine?
The InChIKey is XCQKKNBGAFNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-3-17(4-2)11-7-8-18(10-11)21(19,20)12-5-6-14(16)13(15)9-12/h5-6,9,11H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine?
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine has a molecular weight of 315.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 82846137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).