N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C21H23FN4O3S2 — CID 20939852

IUPACN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)s2)n[nH]1
InChIInChI=1S/C21H23FN4O3S2/c22-17-3-1-2-16(12-17)14-26-10-8-15(9-11-26)13-23-31(28,29)21-7-5-19(30-21)18-4-6-20(27)25-24-18/h1-7,12,15,23H,8-11,13-14H2,(H,25,27)
InChIKeyXUARGMNQTNTEFF-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.83
Rot. Bonds7

About N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20939852) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20939852
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)s2)n[nH]1
InChIInChI=1S/C21H23FN4O3S2/c22-17-3-1-2-16(12-17)14-26-10-8-15(9-11-26)13-23-31(28,29)21-7-5-19(30-21)18-4-6-20(27)25-24-18/h1-7,12,15,23H,8-11,13-14H2,(H,25,27)
InChIKeyXUARGMNQTNTEFF-UHFFFAOYSA-N
XLogP2.83
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20939852) is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is O=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)s2)n[nH]1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is XUARGMNQTNTEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c22-17-3-1-2-16(12-17)14-26-10-8-15(9-11-26)13-23-31(28,29)21-7-5-19(30-21)18-4-6-20(27)25-24-18/h1-7,12,15,23H,8-11,13-14H2,(H,25,27).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 462.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20939852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).