2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide

C21H26FN3O3S — CID 167076554

IUPAC2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCNC3)c2)c1
InChIInChI=1S/C21H26FN3O3S/c1-14-5-3-7-17(9-14)18-10-15(2)20(22)19(11-18)21(26)24-25-29(27,28)13-16-6-4-8-23-12-16/h3,5,7,9-11,16,23,25H,4,6,8,12-13H2,1-2H3,(H,24,26)
InChIKeyXULJJUCEMJGMMD-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.67
Rot. Bonds6

About 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide

2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide (PubChem CID 167076554) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
PubChem CID167076554
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCNC3)c2)c1
InChIInChI=1S/C21H26FN3O3S/c1-14-5-3-7-17(9-14)18-10-15(2)20(22)19(11-18)21(26)24-25-29(27,28)13-16-6-4-8-23-12-16/h3,5,7,9-11,16,23,25H,4,6,8,12-13H2,1-2H3,(H,24,26)
InChIKeyXULJJUCEMJGMMD-UHFFFAOYSA-N
XLogP2.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Biphenyl)-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide
CID 133053564
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide
CID 4877378
N'-(2-fluorophenyl)sulfonyl-3-propan-2-ylbenzohydrazide
CID 124132211
N'-benzoyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbohydrazide
CID 1472585
2-fluoro-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 2086052
4-[[3-(4-ethylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124221290
4-fluoro-N-[2-(4-methylpiperidin-1-yl)sulfonylethyl]benzamide
CID 7423331
N'-(4-Fluorobenzenesulfonyl)-4-(piperidine-1-sulfonyl)benzohydrazide
CID 1140003
Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076556
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
CID 167076631

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide (CID 167076554) is 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide is Cc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCNC3)c2)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The InChIKey is XULJJUCEMJGMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-14-5-3-7-17(9-14)18-10-15(2)20(22)19(11-18)21(26)24-25-29(27,28)13-16-6-4-8-23-12-16/h3,5,7,9-11,16,23,25H,4,6,8,12-13H2,1-2H3,(H,24,26).
What are the key properties of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide has a molecular weight of 419.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 167076554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).