N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

C22H20ClFN4O3S — CID 24535807

IUPACN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(F)cc3Cl)cc2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-9-14(2)26-22(25-13)32-12-15-3-5-16(6-4-15)21(30)28-27-20(29)11-31-19-8-7-17(24)10-18(19)23/h3-10H,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyROFQMWLYLHHKRQ-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.02
Rot. Bonds7

About N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (PubChem CID 24535807) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
PubChem CID24535807
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC NameN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(F)cc3Cl)cc2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-9-14(2)26-22(25-13)32-12-15-3-5-16(6-4-15)21(30)28-27-20(29)11-31-19-8-7-17(24)10-18(19)23/h3-10H,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyROFQMWLYLHHKRQ-UHFFFAOYSA-N
XLogP4.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[2-(2-chlorophenoxy)acetyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 16546809
4-fluoro-N'-[2-(2,4,5-trichlorophenoxy)acetyl]benzohydrazide
CID 7946113
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 16546756
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535828
2-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]carbamoyl]benzoic acid
CID 134095807

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (CID 24535807) is N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(F)cc3Cl)cc2)n1.
What is the InChIKey of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is ROFQMWLYLHHKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-13-9-14(2)26-22(25-13)32-12-15-3-5-16(6-4-15)21(30)28-27-20(29)11-31-19-8-7-17(24)10-18(19)23/h3-10H,11-12H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 474.95 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 24535807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).