ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

C20H22F2N2O6S — CID 55650865

IUPACethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2ccc(F)c(F)c2)o1
InChIInChI=1S/C20H22F2N2O6S/c1-3-29-20(26)17-8-9-18(30-17)31(27,28)24-10-4-5-16(24)19(25)23(2)12-13-6-7-14(21)15(22)11-13/h6-9,11,16H,3-5,10,12H2,1-2H3
InChIKeyNPINXDSNDNNPSQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.55
Rot. Bonds7

About ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55650865) has the molecular formula C20H22F2N2O6S and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55650865
Molecular FormulaC20H22F2N2O6S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Nameethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2ccc(F)c(F)c2)o1
InChIInChI=1S/C20H22F2N2O6S/c1-3-29-20(26)17-8-9-18(30-17)31(27,28)24-10-4-5-16(24)19(25)23(2)12-13-6-7-14(21)15(22)11-13/h6-9,11,16H,3-5,10,12H2,1-2H3
InChIKeyNPINXDSNDNNPSQ-UHFFFAOYSA-N
XLogP2.55
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

[4-(4-Fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2238809
2-Furylmethyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2975271
[4-[2-[(4-Fluorophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 51360641
5-(2-benzylpyrrolidine-1-carbonyl)-N-methylfuran-2-sulfonamide
CID 45816180
N-methyl-5-(2-phenylpyrrolidine-1-carbonyl)furan-2-sulfonamide
CID 53523436
5-(2-Phenylpyrrolidine-1-carbonyl)furan-2-sulfonamide
CID 75404554
Methyl 5-[benzyl(propan-2-yl)sulfamoyl]furan-2-carboxylate
CID 2814455
N-((1-tosylpyrrolidin-2-yl)methyl)furan-2-carboxamide
CID 16829876
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3690064
N-[(2,6-difluorophenyl)methyl]-N-ethyl-5-sulfamoylfuran-2-carboxamide
CID 53576248
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413786
Ethane;furan-2-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 145223125

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (CID 55650865) is ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2ccc(F)c(F)c2)o1.
What is the InChIKey of ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is NPINXDSNDNNPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6S/c1-3-29-20(26)17-8-9-18(30-17)31(27,28)24-10-4-5-16(24)19(25)23(2)12-13-6-7-14(21)15(22)11-13/h6-9,11,16H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55650865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).