N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine

C22H25FN2O4S — CID 87345223

IUPACN-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NO)CC2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-29-21-10-7-17(8-11-21)18-12-14-25(15-13-18)30(27,28)16-20(24-26)9-6-19-4-2-3-5-22(19)23/h2-5,7-8,10-11,18,20,24,26H,12-16H2,1H3
InChIKeyCUJWSEIJYPZMMW-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.74
Rot. Bonds6

About N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine

N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine (PubChem CID 87345223) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine
PubChem CID87345223
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC NameN-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NO)CC2)cc1
InChIInChI=1S/C22H25FN2O4S/c1-29-21-10-7-17(8-11-21)18-12-14-25(15-13-18)30(27,28)16-20(24-26)9-6-19-4-2-3-5-22(19)23/h2-5,7-8,10-11,18,20,24,26H,12-16H2,1H3
InChIKeyCUJWSEIJYPZMMW-UHFFFAOYSA-N
XLogP2.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine?
The IUPAC name of N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine (CID 87345223) is N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine.
What is the SMILES notation for N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine?
The canonical SMILES for N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine is COc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NO)CC2)cc1.
What is the InChIKey of N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine?
The InChIKey is CUJWSEIJYPZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-29-21-10-7-17(8-11-21)18-12-14-25(15-13-18)30(27,28)16-20(24-26)9-6-19-4-2-3-5-22(19)23/h2-5,7-8,10-11,18,20,24,26H,12-16H2,1H3.
What are the key properties of N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine?
N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine has a molecular weight of 432.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine is sourced from PubChem (CID 87345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).