3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide

C19H22ClFN4O3S — CID 167076631

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCN3)c2)c1
InChIInChI=1S/C19H22ClFN4O3S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(26)24-25-29(27,28)11-15-10-22-5-6-23-15/h2-4,7-9,15,22-23,25H,5-6,10-11H2,1H3,(H,24,26)
InChIKeyCLNGKKMDXFLUOC-UHFFFAOYSA-N
MW440.93 g/mol
LogP1.58
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide (PubChem CID 167076631) has the molecular formula C19H22ClFN4O3S and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
PubChem CID167076631
Molecular FormulaC19H22ClFN4O3S
Molecular Weight440.93 g/mol
Exact Mass440.11
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCN3)c2)c1
InChIInChI=1S/C19H22ClFN4O3S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(26)24-25-29(27,28)11-15-10-22-5-6-23-15/h2-4,7-9,15,22-23,25H,5-6,10-11H2,1H3,(H,24,26)
InChIKeyCLNGKKMDXFLUOC-UHFFFAOYSA-N
XLogP1.58
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide (CID 167076631) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCN3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide?
The InChIKey is CLNGKKMDXFLUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(26)24-25-29(27,28)11-15-10-22-5-6-23-15/h2-4,7-9,15,22-23,25H,5-6,10-11H2,1H3,(H,24,26).
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide has a molecular weight of 440.93 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 167076631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).