3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide

C22H27ClFN3O3S — CID 167076492

IUPAC3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCCN1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1
InChIInChI=1S/C22H27ClFN3O3S/c1-3-27-9-5-7-16(13-27)14-31(29,30)26-25-22(28)19-11-18(12-20(23)21(19)24)17-8-4-6-15(2)10-17/h4,6,8,10-12,16,26H,3,5,7,9,13-14H2,1-2H3,(H,25,28)
InChIKeyLAFKMNWYWLPROX-UHFFFAOYSA-N
MW467.99 g/mol
LogP3.75
Rot. Bonds7

About 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide

3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076492) has the molecular formula C22H27ClFN3O3S and a molecular weight of 467.99 g/mol. Its IUPAC name is 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
PubChem CID167076492
Molecular FormulaC22H27ClFN3O3S
Molecular Weight467.99 g/mol
Exact Mass467.14
IUPAC Name3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCCN1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1
InChIInChI=1S/C22H27ClFN3O3S/c1-3-27-9-5-7-16(13-27)14-31(29,30)26-25-22(28)19-11-18(12-20(23)21(19)24)17-8-4-6-15(2)10-17/h4,6,8,10-12,16,26H,3,5,7,9,13-14H2,1-2H3,(H,25,28)
InChIKeyLAFKMNWYWLPROX-UHFFFAOYSA-N
XLogP3.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.75
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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Related Compounds

N'-(benzenesulfonyl)-3-chloro-2-fluoro-5-phenylbenzohydrazide
CID 124132194
5-chloro-2-fluoro-N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide
CID 155569125
3-chloro-N'-{[1-(3-fluorobenzyl)-4-piperidinyl]carbonyl}benzenecarbohydrazide
CID 3536856
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
Tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 167076553
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076556
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076629
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
CID 167076631
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
CID 167076714
3-chloro-N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(1,2,3-trimethyl-2H-imidazol-4-yl)benzohydrazide
CID 168474142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide (CID 167076492) is 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide is CCN1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cccc(C)c3)cc(Cl)c2F)C1.
What is the InChIKey of 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The InChIKey is LAFKMNWYWLPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O3S/c1-3-27-9-5-7-16(13-27)14-31(29,30)26-25-22(28)19-11-18(12-20(23)21(19)24)17-8-4-6-15(2)10-17/h4,6,8,10-12,16,26H,3,5,7,9,13-14H2,1-2H3,(H,25,28).
What are the key properties of 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide has a molecular weight of 467.99 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).