N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C18H20FN3O4S — CID 4789278

IUPACN-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20FN3O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-18(24)21-20-17(23)11-14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHLRUMJDNNHDAGL-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.14
Rot. Bonds6

About N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 4789278) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID4789278
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20FN3O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-18(24)21-20-17(23)11-14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHLRUMJDNNHDAGL-UHFFFAOYSA-N
XLogP1.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 9474876
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
4-fluoro-N-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 9476624
N,4-dimethyl-N-[2-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 7978889
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41365054
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 1210701
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
N-[2-[2-(2-hydroxy-5-methylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 27681289
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
N-[2-[2-(3,4-dimethylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978883
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 4789278) is N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2cccc(F)c2)cc1.
What is the InChIKey of N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HLRUMJDNNHDAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-18(24)21-20-17(23)11-14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 4789278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).