ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C22H26N2O7S — CID 108802661

IUPACethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H26N2O7S/c1-4-31-22(26)15-7-5-8-16(13-15)23-21(25)18-9-6-12-24(18)32(27,28)17-10-11-19(29-2)20(14-17)30-3/h5,7-8,10-11,13-14,18H,4,6,9,12H2,1-3H3,(H,23,25)
InChIKeyCLTHQOQIXUBCES-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.67
Rot. Bonds8

About ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 108802661) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID108802661
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Nameethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H26N2O7S/c1-4-31-22(26)15-7-5-8-16(13-15)23-21(25)18-9-6-12-24(18)32(27,28)17-10-11-19(29-2)20(14-17)30-3/h5,7-8,10-11,13-14,18H,4,6,9,12H2,1-3H3,(H,23,25)
InChIKeyCLTHQOQIXUBCES-UHFFFAOYSA-N
XLogP2.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 108789701
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
ethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18846728
1-(3,4-dimethoxyphenyl)sulfonyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 108789805
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
ethyl 4-[(2R)-2-[(3-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063693
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 108802679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 108802661) is ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is CLTHQOQIXUBCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-4-31-22(26)15-7-5-8-16(13-15)23-21(25)18-9-6-12-24(18)32(27,28)17-10-11-19(29-2)20(14-17)30-3/h5,7-8,10-11,13-14,18H,4,6,9,12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 462.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 108802661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).