1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide

C12H13FN2O2S — CID 107021942

IUPAC1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H13FN2O2S/c13-8-4-3-7(6-10(8)18)12(17)15-5-1-2-9(15)11(14)16/h3-4,6,9,18H,1-2,5H2,(H2,14,16)
InChIKeySGRSTUCGMODFFZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.20
Rot. Bonds2

About 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide

1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 107021942) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID107021942
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C12H13FN2O2S/c13-8-4-3-7(6-10(8)18)12(17)15-5-1-2-9(15)11(14)16/h3-4,6,9,18H,1-2,5H2,(H2,14,16)
InChIKeySGRSTUCGMODFFZ-UHFFFAOYSA-N
XLogP1.20
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
(2S)-1-[4-(3,4,5-trifluorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96510202
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 43212216
1-(2-fluoro-5-sulfanylbenzoyl)piperidine-2-carboxamide
CID 107026087
1-(6-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 63972948
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
[4-(2-carbamoylpyrrolidine-1-carbonyl)phenyl]boronic acid
CID 66853498
1-(2-oxo-1H-pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 103765202
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide (CID 107021942) is 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is SGRSTUCGMODFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-8-4-3-7(6-10(8)18)12(17)15-5-1-2-9(15)11(14)16/h3-4,6,9,18H,1-2,5H2,(H2,14,16).
What are the key properties of 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide?
1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 268.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 107021942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).