N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

C19H20FN5O3S — CID 55942127

IUPACN-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H20FN5O3S/c1-14(23-29(27,28)17-5-3-2-4-16(17)20)19(26)25-10-8-24(9-11-25)18-12-15(13-21)6-7-22-18/h2-7,12,14,23H,8-11H2,1H3/t14-/m0/s1
InChIKeyREAJGELVPQYTSI-AWEZNQCLSA-N
MW417.47 g/mol
LogP1.11
Rot. Bonds5

About N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide

N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 55942127) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID55942127
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC NameN-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H20FN5O3S/c1-14(23-29(27,28)17-5-3-2-4-16(17)20)19(26)25-10-8-24(9-11-25)18-12-15(13-21)6-7-22-18/h2-7,12,14,23H,8-11H2,1H3/t14-/m0/s1
InChIKeyREAJGELVPQYTSI-AWEZNQCLSA-N
XLogP1.11
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24710920
N-[(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 24538543
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31151873
N-[(2S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 55937183
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CID 18108558
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
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2-fluoro-N-[(2S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 31444972
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
2-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 56820315
4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
CID 55909740
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide (CID 55942127) is N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is REAJGELVPQYTSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-14(23-29(27,28)17-5-3-2-4-16(17)20)19(26)25-10-8-24(9-11-25)18-12-15(13-21)6-7-22-18/h2-7,12,14,23H,8-11H2,1H3/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide?
N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 417.47 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 55942127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).