N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide

C21H29FN2O4S — CID 11647535

IUPACN-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(F)cc2)CC1)N(O)C=O
InChIInChI=1S/C21H29FN2O4S/c1-2-3-4-5-6-7-21(24(26)17-25)16-29(27,28)23-14-12-19(13-15-23)18-8-10-20(22)11-9-18/h8-11,17,19,21,26H,2-5,12-16H2,1H3
InChIKeySBKRSHMPIOXGMF-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.13
Rot. Bonds9

About N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide

N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide (PubChem CID 11647535) has the molecular formula C21H29FN2O4S and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
PubChem CID11647535
Molecular FormulaC21H29FN2O4S
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC NameN-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(F)cc2)CC1)N(O)C=O
InChIInChI=1S/C21H29FN2O4S/c1-2-3-4-5-6-7-21(24(26)17-25)16-29(27,28)23-14-12-19(13-15-23)18-8-10-20(22)11-9-18/h8-11,17,19,21,26H,2-5,12-16H2,1H3
InChIKeySBKRSHMPIOXGMF-UHFFFAOYSA-N
XLogP3.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide (CID 11647535) is N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide is CCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(F)cc2)CC1)N(O)C=O.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide?
The InChIKey is SBKRSHMPIOXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S/c1-2-3-4-5-6-7-21(24(26)17-25)16-29(27,28)23-14-12-19(13-15-23)18-8-10-20(22)11-9-18/h8-11,17,19,21,26H,2-5,12-16H2,1H3.
What are the key properties of N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide?
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide has a molecular weight of 424.54 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 11647535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).