N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C16H19N3O3S2 — CID 20922994

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)s2)n[nH]1
InChIInChI=1S/C16H19N3O3S2/c20-15-8-6-13(18-19-15)14-7-9-16(23-14)24(21,22)17-11-10-12-4-2-1-3-5-12/h4,6-9,17H,1-3,5,10-11H2,(H,19,20)
InChIKeyOCGQWGZTSBBRBK-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.67
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20922994) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20922994
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)s2)n[nH]1
InChIInChI=1S/C16H19N3O3S2/c20-15-8-6-13(18-19-15)14-7-9-16(23-14)24(21,22)17-11-10-12-4-2-1-3-5-12/h4,6-9,17H,1-3,5,10-11H2,(H,19,20)
InChIKeyOCGQWGZTSBBRBK-UHFFFAOYSA-N
XLogP2.67
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20922994) is N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is O=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)s2)n[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is OCGQWGZTSBBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c20-15-8-6-13(18-19-15)14-7-9-16(23-14)24(21,22)17-11-10-12-4-2-1-3-5-12/h4,6-9,17H,1-3,5,10-11H2,(H,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20922994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).