4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide

C16H17FN6O2S — CID 77247020

IUPAC4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1ccnc2ncnn12)C1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C16H17FN6O2S/c17-11-3-5-12(6-4-11)26(24,25)22-15(13-2-1-8-18-13)14-7-9-19-16-20-10-21-23(14)16/h3-7,9-10,13,15,18,22H,1-2,8H2
InChIKeyJVHSKHIMHNILAQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.03
Rot. Bonds5

About 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide

4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide (PubChem CID 77247020) has the molecular formula C16H17FN6O2S and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide
PubChem CID77247020
Molecular FormulaC16H17FN6O2S
Molecular Weight376.42 g/mol
Exact Mass376.11
IUPAC Name4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1ccnc2ncnn12)C1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C16H17FN6O2S/c17-11-3-5-12(6-4-11)26(24,25)22-15(13-2-1-8-18-13)14-7-9-19-16-20-10-21-23(14)16/h3-7,9-10,13,15,18,22H,1-2,8H2
InChIKeyJVHSKHIMHNILAQ-UHFFFAOYSA-N
XLogP1.03
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide (CID 77247020) is 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide is O=S(=O)(NC(c1ccnc2ncnn12)C1CCCN1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide?
The InChIKey is JVHSKHIMHNILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2S/c17-11-3-5-12(6-4-11)26(24,25)22-15(13-2-1-8-18-13)14-7-9-19-16-20-10-21-23(14)16/h3-7,9-10,13,15,18,22H,1-2,8H2.
What are the key properties of 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide?
4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide has a molecular weight of 376.42 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[pyrrolidin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 77247020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).