2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide

C17H18FN3O3S — CID 4117429

IUPAC2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C17H18FN3O3S/c18-16-6-5-14(25(23,24)21-8-1-2-9-21)10-15(16)17(22)20-12-13-4-3-7-19-11-13/h3-7,10-11H,1-2,8-9,12H2,(H,20,22)
InChIKeyTXLJKVARWUCTOD-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.94
Rot. Bonds5

About 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4117429) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4117429
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)ccc1F
InChIInChI=1S/C17H18FN3O3S/c18-16-6-5-14(25(23,24)21-8-1-2-9-21)10-15(16)17(22)20-12-13-4-3-7-19-11-13/h3-7,10-11H,1-2,8-9,12H2,(H,20,22)
InChIKeyTXLJKVARWUCTOD-UHFFFAOYSA-N
XLogP1.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 4117429) is 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)ccc1F.
What is the InChIKey of 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is TXLJKVARWUCTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c18-16-6-5-14(25(23,24)21-8-1-2-9-21)10-15(16)17(22)20-12-13-4-3-7-19-11-13/h3-7,10-11H,1-2,8-9,12H2,(H,20,22).
What are the key properties of 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 363.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4117429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).