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

C21H25N3O5S — CID 16829858

IUPACN'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-5-11-19(12-6-15)30(27,28)24-13-3-4-17(24)14-22-20(25)21(26)23-16-7-9-18(29-2)10-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRDXIKIDMHWMOBK-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.91
Rot. Bonds6

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

N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 16829858) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID16829858
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-5-11-19(12-6-15)30(27,28)24-13-3-4-17(24)14-22-20(25)21(26)23-16-7-9-18(29-2)10-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRDXIKIDMHWMOBK-UHFFFAOYSA-N
XLogP1.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.91
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'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 16829858) is N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is RDXIKIDMHWMOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-5-11-19(12-6-15)30(27,28)24-13-3-4-17(24)14-22-20(25)21(26)23-16-7-9-18(29-2)10-8-16/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 431.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16829858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).