dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

C23H26N2O8S — CID 43888424

IUPACdimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O8S/c1-14-7-8-18(31-2)13-20(14)34(29,30)25-9-5-6-19(25)21(26)24-17-11-15(22(27)32-3)10-16(12-17)23(28)33-4/h7-8,10-13,19H,5-6,9H2,1-4H3,(H,24,26)
InChIKeyJYUDXQIKVBDRGT-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.37
Rot. Bonds7

About dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43888424) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID43888424
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Namedimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O8S/c1-14-7-8-18(31-2)13-20(14)34(29,30)25-9-5-6-19(25)21(26)24-17-11-15(22(27)32-3)10-16(12-17)23(28)33-4/h7-8,10-13,19H,5-6,9H2,1-4H3,(H,24,26)
InChIKeyJYUDXQIKVBDRGT-UHFFFAOYSA-N
XLogP2.37
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
butyl 4-[[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128167
butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128164
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 30127874
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2R)-N-(2,4-dichlorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127843
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 30127788
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 43888424) is dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is JYUDXQIKVBDRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-14-7-8-18(31-2)13-20(14)34(29,30)25-9-5-6-19(25)21(26)24-17-11-15(22(27)32-3)10-16(12-17)23(28)33-4/h7-8,10-13,19H,5-6,9H2,1-4H3,(H,24,26).
What are the key properties of dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 490.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43888424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).