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

C23H29N3O4S — CID 16830012

IUPACN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H29N3O4S/c1-17-10-11-18(2)21(15-17)31(29,30)26-14-6-9-20(26)16-25-23(28)22(27)24-13-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJXWDAUNKURTWMO-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.93
Rot. Bonds7

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

N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 16830012) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID16830012
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H29N3O4S/c1-17-10-11-18(2)21(15-17)31(29,30)26-14-6-9-20(26)16-25-23(28)22(27)24-13-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJXWDAUNKURTWMO-UHFFFAOYSA-N
XLogP1.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895826
2,5-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 852268
N-ethyl-1-(2-naphthylsulfonyl)prolinamide
CID 6460526
N-((4-(1-Methylethyl)phenyl)methyl)-1-(phenylsulfonyl)-2-pyrrolidinecarboxamide
CID 610804
2-[benzenesulfonyl(benzyl)amino]-N-methylacetamide
CID 795181
N-cyclopentyl-N~2~-ethyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 974010
N~2~-methyl-N-(2-phenylethyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2188522
2-[benzenesulfonyl-(phenylmethyl)amino]-N-ethylacetamide
CID 2252415
2-(2-phenylethylamino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2411489

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 16830012) is N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is JXWDAUNKURTWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-10-11-18(2)21(15-17)31(29,30)26-14-6-9-20(26)16-25-23(28)22(27)24-13-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 443.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 16830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).