4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide

C13H15ClN4O2S — CID 6873665

IUPAC4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H15ClN4O2S/c1-3-18-10(2)11(9-16-18)8-15-17-21(19,20)13-6-4-12(14)5-7-13/h4-9,17H,3H2,1-2H3/b15-8+
InChIKeyLGDGAMCAHXRCNG-OVCLIPMQSA-N
MW326.81 g/mol
LogP2.18
Rot. Bonds5

About 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide

4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 6873665) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID6873665
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H15ClN4O2S/c1-3-18-10(2)11(9-16-18)8-15-17-21(19,20)13-6-4-12(14)5-7-13/h4-9,17H,3H2,1-2H3/b15-8+
InChIKeyLGDGAMCAHXRCNG-OVCLIPMQSA-N
XLogP2.18
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.18
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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Related Compounds

CID 1510476
CID 1510476
CID 6466638
CID 6466638
CID 6874488
CID 6874488
CID 6465363
CID 6465363
CID 1508670
CID 1508670
CID 3306623
CID 3306623
CID 6468093
CID 6468093
CID 6499787
CID 6499787
CID 8721869
CID 8721869
CID 6873460
CID 6873460
CID 6470599
CID 6470599
CID 6468378
CID 6468378

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 6873665) is 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide is CCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is LGDGAMCAHXRCNG-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-3-18-10(2)11(9-16-18)8-15-17-21(19,20)13-6-4-12(14)5-7-13/h4-9,17H,3H2,1-2H3/b15-8+.
What are the key properties of 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 326.81 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6873665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).