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

C20H23ClFN3O4S — CID 167076629

IUPAC3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCO3)c2)c1
InChIInChI=1S/C20H23ClFN3O4S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(26)23-24-30(27,28)12-16-11-25(2)6-7-29-16/h3-5,8-10,16,24H,6-7,11-12H2,1-2H3,(H,23,26)
InChIKeyATRBFEIUWNTKAO-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.35
Rot. Bonds6

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

3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076629) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
PubChem CID167076629
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC Name3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCO3)c2)c1
InChIInChI=1S/C20H23ClFN3O4S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(26)23-24-30(27,28)12-16-11-25(2)6-7-29-16/h3-5,8-10,16,24H,6-7,11-12H2,1-2H3,(H,23,26)
InChIKeyATRBFEIUWNTKAO-UHFFFAOYSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide (CID 167076629) is 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCO3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The InChIKey is ATRBFEIUWNTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(26)23-24-30(27,28)12-16-11-25(2)6-7-29-16/h3-5,8-10,16,24H,6-7,11-12H2,1-2H3,(H,23,26).
What are the key properties of 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide has a molecular weight of 455.94 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).