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

C21H22N4O4S2 — CID 20926923

IUPACN-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13-5-3-6-14(2)20(13)22-21(27)16-7-4-12-25(16)31(28,29)19-11-9-17(30-19)15-8-10-18(26)24-23-15/h3,5-6,8-11,16H,4,7,12H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyDTJWAERRSGOHRR-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.91
Rot. Bonds5

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

N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 20926923) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID20926923
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13-5-3-6-14(2)20(13)22-21(27)16-7-4-12-25(16)31(28,29)19-11-9-17(30-19)15-8-10-18(26)24-23-15/h3,5-6,8-11,16H,4,7,12H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyDTJWAERRSGOHRR-UHFFFAOYSA-N
XLogP2.91
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926904
N-(2,6-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926905
N-(5-Chloro-2-methylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926920
N-(2,4-Difluorophenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926922
N-(2-Ethylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926924
N-(2-Ethyl-6-methylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926914
N-(2,4-Dimethylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926927
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N-(2-Ethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926906
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-oxoethyl]-N-methyl-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20926908
6-(5-{[2-(2,3-Dihydro-1H-indole-1-carbonyl)pyrrolidin-1-YL]sulfonyl}thiophen-2-YL)-2,3-dihydropyridazin-3-one
CID 20926926
N-(4-fluorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
CID 46281813

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (CID 20926923) is N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1.
What is the InChIKey of N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DTJWAERRSGOHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-5-3-6-14(2)20(13)22-21(27)16-7-4-12-25(16)31(28,29)19-11-9-17(30-19)15-8-10-18(26)24-23-15/h3,5-6,8-11,16H,4,7,12H2,1-2H3,(H,22,27)(H,24,26).
What are the key properties of N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20926923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).