N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C22H27N3O5S — CID 16829914

IUPACN'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-11-16(2)13-17(12-15)24-22(27)21(26)23-14-18-5-4-10-25(18)31(28,29)20-8-6-19(30-3)7-9-20/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJZNXKFPZDSBRHS-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.22
Rot. Bonds6

About N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 16829914) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID16829914
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-11-16(2)13-17(12-15)24-22(27)21(26)23-14-18-5-4-10-25(18)31(28,29)20-8-6-19(30-3)7-9-20/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJZNXKFPZDSBRHS-UHFFFAOYSA-N
XLogP2.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N'-cyclopropyl-N-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286315
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N-[2-(diethylamino)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16812794
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222672
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574816
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(2-methoxyphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222495
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829887
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 16829914) is N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is JZNXKFPZDSBRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15-11-16(2)13-17(12-15)24-22(27)21(26)23-14-18-5-4-10-25(18)31(28,29)20-8-6-19(30-3)7-9-20/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 445.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).