N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

C13H16N4O2S — CID 6873460

IUPACN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-10-4-6-13(7-5-10)20(18,19)16-14-8-12-9-15-17(3)11(12)2/h4-9,16H,1-3H3/b14-8+
InChIKeyVSFDBQQIHXYFJP-RIYZIHGNSA-N
MW292.36 g/mol
LogP1.35
Rot. Bonds4

About N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6873460) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6873460
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-10-4-6-13(7-5-10)20(18,19)16-14-8-12-9-15-17(3)11(12)2/h4-9,16H,1-3H3/b14-8+
InChIKeyVSFDBQQIHXYFJP-RIYZIHGNSA-N
XLogP1.35
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.35
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)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6873460) is N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1.
What is the InChIKey of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is VSFDBQQIHXYFJP-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-10-4-6-13(7-5-10)20(18,19)16-14-8-12-9-15-17(3)11(12)2/h4-9,16H,1-3H3/b14-8+.
What are the key properties of N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 292.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).