N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

C14H18N4O2S — CID 6874488

IUPACN-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIInChI=1S/C14H18N4O2S/c1-4-18-10-13(12(3)16-18)9-15-17-21(19,20)14-7-5-11(2)6-8-14/h5-10,17H,4H2,1-3H3/b15-9+
InChIKeyNEHWVBYOCFASRX-OQLLNIDSSA-N
MW306.39 g/mol
LogP1.83
Rot. Bonds5

About N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6874488) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6874488
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIInChI=1S/C14H18N4O2S/c1-4-18-10-13(12(3)16-18)9-15-17-21(19,20)14-7-5-11(2)6-8-14/h5-10,17H,4H2,1-3H3/b15-9+
InChIKeyNEHWVBYOCFASRX-OQLLNIDSSA-N
XLogP1.83
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6874488) is N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1.
What is the InChIKey of N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is NEHWVBYOCFASRX-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-18-10-13(12(3)16-18)9-15-17-21(19,20)14-7-5-11(2)6-8-14/h5-10,17H,4H2,1-3H3/b15-9+.
What are the key properties of N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 306.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6874488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).