methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C19H22N2O5S2 — CID 43049681

IUPACmethyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H22N2O5S2/c1-12-6-8-14(19(23)26-3)11-15(12)20-18(22)16-5-4-10-21(16)28(24,25)17-9-7-13(2)27-17/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyGKKIUVBEGLWDAT-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 43049681) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID43049681
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H22N2O5S2/c1-12-6-8-14(19(23)26-3)11-15(12)20-18(22)16-5-4-10-21(16)28(24,25)17-9-7-13(2)27-17/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyGKKIUVBEGLWDAT-UHFFFAOYSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(5-bromo-2-oxo-1H-pyridin-3-yl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 95678965
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 31700861
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 42937535
methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 42891704
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 16826687
N-[3-(cyclopropylmethoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60590497
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25496985
N-[5-(dimethylamino)-2-pyridinyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60600192
N-(5-acetamido-2-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46463653
(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 43049681) is methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)c1.
What is the InChIKey of methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is GKKIUVBEGLWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-6-8-14(19(23)26-3)11-15(12)20-18(22)16-5-4-10-21(16)28(24,25)17-9-7-13(2)27-17/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 43049681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).