N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide

C21H22N4O4S2 — CID 46281812

IUPACN-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide
SMILESCCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-2-24(15-7-4-3-5-8-15)21(27)17-9-6-14-25(17)31(28,29)20-13-11-18(30-20)16-10-12-19(26)23-22-16/h3-5,7-8,10-13,17H,2,6,9,14H2,1H3,(H,23,26)
InChIKeyHBYRLSLSXIUQDE-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.70
Rot. Bonds6

About N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide

N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide (PubChem CID 46281812) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide
PubChem CID46281812
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide
SMILESCCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-2-24(15-7-4-3-5-8-15)21(27)17-9-6-14-25(17)31(28,29)20-13-11-18(30-20)16-10-12-19(26)23-22-16/h3-5,7-8,10-13,17H,2,6,9,14H2,1H3,(H,23,26)
InChIKeyHBYRLSLSXIUQDE-UHFFFAOYSA-N
XLogP2.70
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide (CID 46281812) is N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide is CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)c1ccccc1.
What is the InChIKey of N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is HBYRLSLSXIUQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-2-24(15-7-4-3-5-8-15)21(27)17-9-6-14-25(17)31(28,29)20-13-11-18(30-20)16-10-12-19(26)23-22-16/h3-5,7-8,10-13,17H,2,6,9,14H2,1H3,(H,23,26).
What are the key properties of N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide?
N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46281812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).