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

C18H18N4O4S — CID 7978885

IUPACN-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-17(23)20-21-18(24)15-5-3-4-14(10-15)11-19/h3-10H,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCCMSNIRPCSAOKV-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.95
Rot. Bonds5

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

N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 7978885) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID7978885
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-17(23)20-21-18(24)15-5-3-4-14(10-15)11-19/h3-10H,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCCMSNIRPCSAOKV-UHFFFAOYSA-N
XLogP0.95
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.95
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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Related Compounds

N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N-[2-[2-(3,4-dimethylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978883
N,4-dimethyl-N-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 26854587
N-[2-[2-(2,3-dihydro-1H-indene-5-carbonyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 27681428
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 32925814
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
N-[2-[2-(2-hydroxy-5-methylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 27681289
N-(2-cyanophenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 925263
N,4-dimethyl-N-[2-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 7978889
N-[2-[2-[2-(3-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4789278
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
N-[2-[2-(5-bromo-2-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 55376510

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 7978885) is N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is CCMSNIRPCSAOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-13-6-8-16(9-7-13)27(25,26)22(2)12-17(23)20-21-18(24)15-5-3-4-14(10-15)11-19/h3-10H,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7978885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).