3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

C14H20FN3O2S — CID 63168396

IUPAC3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1cccc(F)c1S(=O)(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H20FN3O2S/c15-12-4-3-5-13(16)14(12)21(19,20)18-9-6-11(10-18)17-7-1-2-8-17/h3-5,11H,1-2,6-10,16H2
InChIKeyJPRSIZQILIABEC-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.27
Rot. Bonds3

About 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 63168396) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
PubChem CID63168396
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1cccc(F)c1S(=O)(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H20FN3O2S/c15-12-4-3-5-13(16)14(12)21(19,20)18-9-6-11(10-18)17-7-1-2-8-17/h3-5,11H,1-2,6-10,16H2
InChIKeyJPRSIZQILIABEC-UHFFFAOYSA-N
XLogP1.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.27
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

(3S)-1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895335
2-(4-tert-butylpiperidin-1-yl)sulfonyl-3-fluoroaniline
CID 62090364
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154153
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
(3S)-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993401
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166006
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115330068
1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 62917651

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (CID 63168396) is 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is Nc1cccc(F)c1S(=O)(=O)N1CCC(N2CCCC2)C1.
What is the InChIKey of 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is JPRSIZQILIABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c15-12-4-3-5-13(16)14(12)21(19,20)18-9-6-11(10-18)17-7-1-2-8-17/h3-5,11H,1-2,6-10,16H2.
What are the key properties of 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 313.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 63168396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).