N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide

C22H27FN4O4S — CID 126506146

IUPACN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)C2CCN(C3COC3)CC2)c(F)c1
InChIInChI=1S/C22H27FN4O4S/c23-21-12-16(22(28)25-24)6-7-17(21)13-27(18-4-2-1-3-5-18)32(29,30)20-8-10-26(11-9-20)19-14-31-15-19/h1-7,12,19-20H,8-11,13-15,24H2,(H,25,28)
InChIKeyWGGAXJGPOHIXKZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.63
Rot. Bonds7

About N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide (PubChem CID 126506146) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide
PubChem CID126506146
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)C2CCN(C3COC3)CC2)c(F)c1
InChIInChI=1S/C22H27FN4O4S/c23-21-12-16(22(28)25-24)6-7-17(21)13-27(18-4-2-1-3-5-18)32(29,30)20-8-10-26(11-9-20)19-14-31-15-19/h1-7,12,19-20H,8-11,13-15,24H2,(H,25,28)
InChIKeyWGGAXJGPOHIXKZ-UHFFFAOYSA-N
XLogP1.63
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide (CID 126506146) is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide is NNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)C2CCN(C3COC3)CC2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide?
The InChIKey is WGGAXJGPOHIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c23-21-12-16(22(28)25-24)6-7-17(21)13-27(18-4-2-1-3-5-18)32(29,30)20-8-10-26(11-9-20)19-14-31-15-19/h1-7,12,19-20H,8-11,13-15,24H2,(H,25,28).
What are the key properties of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide?
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide has a molecular weight of 462.55 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-sulfonamide is sourced from PubChem (CID 126506146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).