2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline

C14H16FN3O2S — CID 82845487

IUPAC2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC2c2ccc[nH]2)cc1F
InChIInChI=1S/C14H16FN3O2S/c15-11-9-10(5-6-12(11)16)21(19,20)18-8-2-4-14(18)13-3-1-7-17-13/h1,3,5-7,9,14,17H,2,4,8,16H2
InChIKeyHVMKEJJRPNVSHN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.26
Rot. Bonds3

About 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline

2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline (PubChem CID 82845487) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
PubChem CID82845487
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC2c2ccc[nH]2)cc1F
InChIInChI=1S/C14H16FN3O2S/c15-11-9-10(5-6-12(11)16)21(19,20)18-8-2-4-14(18)13-3-1-7-17-13/h1,3,5-7,9,14,17H,2,4,8,16H2
InChIKeyHVMKEJJRPNVSHN-UHFFFAOYSA-N
XLogP2.26
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The IUPAC name of 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline (CID 82845487) is 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline.
What is the SMILES notation for 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The canonical SMILES for 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCCC2c2ccc[nH]2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The InChIKey is HVMKEJJRPNVSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-11-9-10(5-6-12(11)16)21(19,20)18-8-2-4-14(18)13-3-1-7-17-13/h1,3,5-7,9,14,17H,2,4,8,16H2.
What are the key properties of 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline has a molecular weight of 309.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline is sourced from PubChem (CID 82845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).