3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide

C21H25ClFN3O3S — CID 167076715

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCNC3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-13-5-3-6-15(9-13)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)14(2)16-7-4-8-24-12-16/h3,5-6,9-11,14,16,24,26H,4,7-8,12H2,1-2H3,(H,25,27)
InChIKeyVHEXMHNZSFZXNJ-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.41
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide (PubChem CID 167076715) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide
PubChem CID167076715
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCNC3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-13-5-3-6-15(9-13)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)14(2)16-7-4-8-24-12-16/h3,5-6,9-11,14,16,24,26H,4,7-8,12H2,1-2H3,(H,25,27)
InChIKeyVHEXMHNZSFZXNJ-UHFFFAOYSA-N
XLogP3.41
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide (CID 167076715) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCNC3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide?
The InChIKey is VHEXMHNZSFZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-13-5-3-6-15(9-13)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)14(2)16-7-4-8-24-12-16/h3,5-6,9-11,14,16,24,26H,4,7-8,12H2,1-2H3,(H,25,27).
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide has a molecular weight of 453.97 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(1-piperidin-3-ylethylsulfonyl)benzohydrazide is sourced from PubChem (CID 167076715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).