N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide

C21H25ClFN5O4S — CID 126507252

IUPACN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C21H25ClFN5O4S/c22-19-9-16(3-4-20(19)23)28(11-15-2-1-14(10-25-15)21(29)26-24)33(30,31)18-5-7-27(8-6-18)17-12-32-13-17/h1-4,9-10,17-18H,5-8,11-13,24H2,(H,26,29)
InChIKeyYLUILZFAQIEEEW-UHFFFAOYSA-N
MW497.98 g/mol
LogP1.68
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide

N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide (PubChem CID 126507252) has the molecular formula C21H25ClFN5O4S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide
PubChem CID126507252
Molecular FormulaC21H25ClFN5O4S
Molecular Weight497.98 g/mol
Exact Mass497.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C21H25ClFN5O4S/c22-19-9-16(3-4-20(19)23)28(11-15-2-1-14(10-25-15)21(29)26-24)33(30,31)18-5-7-27(8-6-18)17-12-32-13-17/h1-4,9-10,17-18H,5-8,11-13,24H2,(H,26,29)
InChIKeyYLUILZFAQIEEEW-UHFFFAOYSA-N
XLogP1.68
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide (CID 126507252) is N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide is NNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)C2CCN(C3COC3)CC2)nc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide?
The InChIKey is YLUILZFAQIEEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O4S/c22-19-9-16(3-4-20(19)23)28(11-15-2-1-14(10-25-15)21(29)26-24)33(30,31)18-5-7-27(8-6-18)17-12-32-13-17/h1-4,9-10,17-18H,5-8,11-13,24H2,(H,26,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide?
N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide has a molecular weight of 497.98 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1-(oxetan-3-yl)piperidine-4-sulfonamide is sourced from PubChem (CID 126507252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).