ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate

C21H25N3O7S — CID 4242301

IUPACethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)o1
InChIInChI=1S/C21H25N3O7S/c1-3-30-21(27)19-11-8-16(31-19)13-22-20(26)18-5-4-12-24(18)32(28,29)17-9-6-15(7-10-17)23-14(2)25/h6-11,18H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyOHELZENLMXZRIQ-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.88
Rot. Bonds8

About ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate

ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate (PubChem CID 4242301) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate
PubChem CID4242301
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Nameethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)o1
InChIInChI=1S/C21H25N3O7S/c1-3-30-21(27)19-11-8-16(31-19)13-22-20(26)18-5-4-12-24(18)32(28,29)17-9-6-15(7-10-17)23-14(2)25/h6-11,18H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyOHELZENLMXZRIQ-UHFFFAOYSA-N
XLogP1.88
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
CID 92887700
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
5-[[[(2R)-1-propylsulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129465976
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
N-[(5-methylfuran-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 91151565
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 119126258
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate (CID 4242301) is ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)o1.
What is the InChIKey of ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate?
The InChIKey is OHELZENLMXZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-3-30-21(27)19-11-8-16(31-19)13-22-20(26)18-5-4-12-24(18)32(28,29)17-9-6-15(7-10-17)23-14(2)25/h6-11,18H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 4242301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).