(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

C13H15F2N3O2S — CID 8797022

IUPAC(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m0/s1
InChIKeyUFNPGULKIVRZDI-JTQLQIEISA-N
MW315.34 g/mol
LogP1.18
Rot. Bonds3

About (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile

(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8797022) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.34 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8797022
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.34 g/mol
Exact Mass315.09
IUPAC Name(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m0/s1
InChIKeyUFNPGULKIVRZDI-JTQLQIEISA-N
XLogP1.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8749222
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
1-(2,5-difluorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 17267165
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111487243
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 46631323
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8771509
4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 142764862
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 55410781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 8797022) is (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is C[C@@H](C#N)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is UFNPGULKIVRZDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile?
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 315.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8797022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).