N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide

C21H24FN3O4S — CID 4877378

IUPACN'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)C1
InChIInChI=1S/C21H24FN3O4S/c1-14-11-15(2)13-25(12-14)30(28,29)17-9-7-16(8-10-17)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-10,14-15H,11-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyNGMCWSUEWWGMGM-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.57
Rot. Bonds4

About N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide

N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide (PubChem CID 4877378) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide
PubChem CID4877378
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)C1
InChIInChI=1S/C21H24FN3O4S/c1-14-11-15(2)13-25(12-14)30(28,29)17-9-7-16(8-10-17)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-10,14-15H,11-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyNGMCWSUEWWGMGM-UHFFFAOYSA-N
XLogP2.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide (CID 4877378) is N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)C1.
What is the InChIKey of N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide?
The InChIKey is NGMCWSUEWWGMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-14-11-15(2)13-25(12-14)30(28,29)17-9-7-16(8-10-17)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-10,14-15H,11-13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide?
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide has a molecular weight of 433.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 4877378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).