N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide

C16H19Cl2N3O5S — CID 11441942

IUPACN-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide
SMILESCCn1[nH]cc(C(=O)c2ccc(Cl)c(OCCNS(=O)(=O)CC)c2Cl)c1=O
InChIInChI=1S/C16H19Cl2N3O5S/c1-3-21-16(23)11(9-19-21)14(22)10-5-6-12(17)15(13(10)18)26-8-7-20-27(24,25)4-2/h5-6,9,19-20H,3-4,7-8H2,1-2H3
InChIKeyJJDOUXQFUOWAJK-UHFFFAOYSA-N
MW436.32 g/mol
LogP2.05
Rot. Bonds9

About N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide

N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide (PubChem CID 11441942) has the molecular formula C16H19Cl2N3O5S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide
PubChem CID11441942
Molecular FormulaC16H19Cl2N3O5S
Molecular Weight436.32 g/mol
Exact Mass435.04
IUPAC NameN-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide
SMILESCCn1[nH]cc(C(=O)c2ccc(Cl)c(OCCNS(=O)(=O)CC)c2Cl)c1=O
InChIInChI=1S/C16H19Cl2N3O5S/c1-3-21-16(23)11(9-19-21)14(22)10-5-6-12(17)15(13(10)18)26-8-7-20-27(24,25)4-2/h5-6,9,19-20H,3-4,7-8H2,1-2H3
InChIKeyJJDOUXQFUOWAJK-UHFFFAOYSA-N
XLogP2.05
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide (CID 11441942) is N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide is CCn1[nH]cc(C(=O)c2ccc(Cl)c(OCCNS(=O)(=O)CC)c2Cl)c1=O.
What is the InChIKey of N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide?
The InChIKey is JJDOUXQFUOWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O5S/c1-3-21-16(23)11(9-19-21)14(22)10-5-6-12(17)15(13(10)18)26-8-7-20-27(24,25)4-2/h5-6,9,19-20H,3-4,7-8H2,1-2H3.
What are the key properties of N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide?
N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide has a molecular weight of 436.32 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 11441942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).