ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C23H24N2O6S — CID 40857894

IUPACethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N2O6S/c1-3-30-23(27)21-20(17-7-4-5-9-19(17)31-21)24-22(26)18-8-6-14-25(18)32(28,29)16-12-10-15(2)11-13-16/h4-5,7,9-13,18H,3,6,8,14H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyZCQGLMPEQVHKSH-GOSISDBHSA-N
MW456.52 g/mol
LogP3.71
Rot. Bonds6

About ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 40857894) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID40857894
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Nameethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N2O6S/c1-3-30-23(27)21-20(17-7-4-5-9-19(17)31-21)24-22(26)18-8-6-14-25(18)32(28,29)16-12-10-15(2)11-13-16/h4-5,7,9-13,18H,3,6,8,14H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyZCQGLMPEQVHKSH-GOSISDBHSA-N
XLogP3.71
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923770
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
CID 42427921
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
CID 41273431
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 10817369
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827859
tert-butyl (2S)-2-[(2-carbamoyl-1-benzofuran-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67185938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 40857894) is ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is ZCQGLMPEQVHKSH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-30-23(27)21-20(17-7-4-5-9-19(17)31-21)24-22(26)18-8-6-14-25(18)32(28,29)16-12-10-15(2)11-13-16/h4-5,7,9-13,18H,3,6,8,14H2,1-2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40857894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).