N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide

C19H17ClN4O4S2 — CID 20926917

IUPACN-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C19H17ClN4O4S2/c20-12-3-1-4-13(11-12)21-19(26)15-5-2-10-24(15)30(27,28)18-9-7-16(29-18)14-6-8-17(25)23-22-14/h1,3-4,6-9,11,15H,2,5,10H2,(H,21,26)(H,23,25)
InChIKeyXAICMDVXXLKAQU-UHFFFAOYSA-N
MW464.96 g/mol
LogP2.94
Rot. Bonds5

About N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide

N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 20926917) has the molecular formula C19H17ClN4O4S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID20926917
Molecular FormulaC19H17ClN4O4S2
Molecular Weight464.96 g/mol
Exact Mass464.04
IUPAC NameN-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C19H17ClN4O4S2/c20-12-3-1-4-13(11-12)21-19(26)15-5-2-10-24(15)30(27,28)18-9-7-16(29-18)14-6-8-17(25)23-22-14/h1,3-4,6-9,11,15H,2,5,10H2,(H,21,26)(H,23,25)
InChIKeyXAICMDVXXLKAQU-UHFFFAOYSA-N
XLogP2.94
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (CID 20926917) is N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is O=C(Nc1cccc(Cl)c1)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1.
What is the InChIKey of N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XAICMDVXXLKAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S2/c20-12-3-1-4-13(11-12)21-19(26)15-5-2-10-24(15)30(27,28)18-9-7-16(29-18)14-6-8-17(25)23-22-14/h1,3-4,6-9,11,15H,2,5,10H2,(H,21,26)(H,23,25).
What are the key properties of N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).