N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide

C20H24N4O4S — CID 16829863

IUPACN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15-7-9-18(10-8-15)29(27,28)24-12-4-6-17(24)14-23-20(26)19(25)22-13-16-5-2-3-11-21-16/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyCNRONUBWSLVIOZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP0.98
Rot. Bonds6

About N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide

N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (PubChem CID 16829863) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
PubChem CID16829863
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15-7-9-18(10-8-15)29(27,28)24-12-4-6-17(24)14-23-20(26)19(25)22-13-16-5-2-3-11-21-16/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyCNRONUBWSLVIOZ-UHFFFAOYSA-N
XLogP0.98
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (CID 16829863) is N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The InChIKey is CNRONUBWSLVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-15-7-9-18(10-8-15)29(27,28)24-12-4-6-17(24)14-23-20(26)19(25)22-13-16-5-2-3-11-21-16/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide has a molecular weight of 416.50 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 16829863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).