methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C22H26N2O5S — CID 18155623

IUPACmethyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C22H26N2O5S/c1-14-11-15(2)20(16(3)12-14)30(27,28)24-10-6-9-19(24)21(25)23-18-8-5-7-17(13-18)22(26)29-4/h5,7-8,11-13,19H,6,9-10H2,1-4H3,(H,23,25)
InChIKeyRAPQGQWHZLKKHB-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.19
Rot. Bonds5

About methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 18155623) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID18155623
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C22H26N2O5S/c1-14-11-15(2)20(16(3)12-14)30(27,28)24-10-6-9-19(24)21(25)23-18-8-5-7-17(13-18)22(26)29-4/h5,7-8,11-13,19H,6,9-10H2,1-4H3,(H,23,25)
InChIKeyRAPQGQWHZLKKHB-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
N-[4-(difluoromethoxy)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154914
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566397
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
N-(2-oxochromen-6-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60522629
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965
dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43888424
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55769566
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46564791

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 18155623) is methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is RAPQGQWHZLKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-11-15(2)20(16(3)12-14)30(27,28)24-10-6-9-19(24)21(25)23-18-8-5-7-17(13-18)22(26)29-4/h5,7-8,11-13,19H,6,9-10H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 18155623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).