3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide

C21H26ClFN4O3S — CID 167076488

IUPAC3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3C)c2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-14-5-4-6-15(9-14)16-10-18(20(23)19(22)11-16)21(28)24-25-31(29,30)13-17-12-26(2)7-8-27(17)3/h4-6,9-11,17,25H,7-8,12-13H2,1-3H3,(H,24,28)
InChIKeyZPAHQFMMKHPUFY-UHFFFAOYSA-N
MW468.98 g/mol
LogP2.26
Rot. Bonds6

About 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide

3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076488) has the molecular formula C21H26ClFN4O3S and a molecular weight of 468.98 g/mol. Its IUPAC name is 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
PubChem CID167076488
Molecular FormulaC21H26ClFN4O3S
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC Name3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3C)c2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-14-5-4-6-15(9-14)16-10-18(20(23)19(22)11-16)21(28)24-25-31(29,30)13-17-12-26(2)7-8-27(17)3/h4-6,9-11,17,25H,7-8,12-13H2,1-3H3,(H,24,28)
InChIKeyZPAHQFMMKHPUFY-UHFFFAOYSA-N
XLogP2.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide (CID 167076488) is 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3C)c2)c1.
What is the InChIKey of 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The InChIKey is ZPAHQFMMKHPUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3S/c1-14-5-4-6-15(9-14)16-10-18(20(23)19(22)11-16)21(28)24-25-31(29,30)13-17-12-26(2)7-8-27(17)3/h4-6,9-11,17,25H,7-8,12-13H2,1-3H3,(H,24,28).
What are the key properties of 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide?
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide has a molecular weight of 468.98 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).