N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C19H20FN3O4S — CID 9474876

IUPACN-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN3O4S/c1-14-6-9-17(10-7-14)28(26,27)23(2)13-19(25)22-21-18(24)11-8-15-4-3-5-16(20)12-15/h3-12H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-8+
InChIKeyNZVMDZBMIBIOGR-DHZHZOJOSA-N
MW405.45 g/mol
LogP1.62
Rot. Bonds6

About N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 9474876) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID9474876
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC NameN-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN3O4S/c1-14-6-9-17(10-7-14)28(26,27)23(2)13-19(25)22-21-18(24)11-8-15-4-3-5-16(20)12-15/h3-12H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-8+
InChIKeyNZVMDZBMIBIOGR-DHZHZOJOSA-N
XLogP1.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4789278
N,4-dimethyl-N-[2-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 7978889
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N-(3-acetamidophenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 27055361
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
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
N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978885
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 1210701

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 9474876) is N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is NZVMDZBMIBIOGR-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-14-6-9-17(10-7-14)28(26,27)23(2)13-19(25)22-21-18(24)11-8-15-4-3-5-16(20)12-15/h3-12H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-8+.
What are the key properties of N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 405.45 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 9474876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).