5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide

C21H24ClFN2O3S — CID 134581035

IUPAC5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(Cl)c2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1F
InChIInChI=1S/C21H24ClFN2O3S/c1-14-10-17(16-8-5-9-18(22)11-16)12-19(20(14)23)21(26)24-25-29(27,28)13-15-6-3-2-4-7-15/h5,8-12,15,25H,2-4,6-7,13H2,1H3,(H,24,26)
InChIKeyUEXDQUBPOMOOQR-UHFFFAOYSA-N
MW438.95 g/mol
LogP4.60
Rot. Bonds6

About 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide

5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide (PubChem CID 134581035) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide
PubChem CID134581035
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(Cl)c2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1F
InChIInChI=1S/C21H24ClFN2O3S/c1-14-10-17(16-8-5-9-18(22)11-16)12-19(20(14)23)21(26)24-25-29(27,28)13-15-6-3-2-4-7-15/h5,8-12,15,25H,2-4,6-7,13H2,1H3,(H,24,26)
InChIKeyUEXDQUBPOMOOQR-UHFFFAOYSA-N
XLogP4.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide?
The IUPAC name of 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide (CID 134581035) is 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide.
What is the SMILES notation for 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide?
The canonical SMILES for 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide is Cc1cc(-c2cccc(Cl)c2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1F.
What is the InChIKey of 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide?
The InChIKey is UEXDQUBPOMOOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-14-10-17(16-8-5-9-18(22)11-16)12-19(20(14)23)21(26)24-25-29(27,28)13-15-6-3-2-4-7-15/h5,8-12,15,25H,2-4,6-7,13H2,1H3,(H,24,26).
What are the key properties of 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide?
5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide has a molecular weight of 438.95 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N'-(cyclohexylmethylsulfonyl)-2-fluoro-3-methylbenzohydrazide is sourced from PubChem (CID 134581035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).