N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide

C21H26N2O6S — CID 75426835

IUPACN-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2ccc(COc3ccc(S(C)(=O)=O)cc3)o2)C1
InChIInChI=1S/C21H26N2O6S/c1-14(2)21(25)23-11-10-15(12-23)22-20(24)19-9-6-17(29-19)13-28-16-4-7-18(8-5-16)30(3,26)27/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)
InChIKeyDATQCPNVUUCYOE-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.25
Rot. Bonds7

About N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide

N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide (PubChem CID 75426835) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide
PubChem CID75426835
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2ccc(COc3ccc(S(C)(=O)=O)cc3)o2)C1
InChIInChI=1S/C21H26N2O6S/c1-14(2)21(25)23-11-10-15(12-23)22-20(24)19-9-6-17(29-19)13-28-16-4-7-18(8-5-16)30(3,26)27/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)
InChIKeyDATQCPNVUUCYOE-UHFFFAOYSA-N
XLogP2.25
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methylsulfonylphenoxy)methyl]furan-2-carbohydrazide
CID 63568571
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
N-cyclopropyl-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446522
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 46476770
N-cycloheptyl-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 1011914
5-[(4-acetylphenoxy)methyl]-N-cyclopentylfuran-2-carboxamide
CID 19455175
5-[(4-acetylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 19455341
4-ethoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 35402103
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
CID 998142
N-cyclohexyl-5-(phenoxymethyl)furan-2-carboxamide
CID 24980847
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
CID 55578046
methyl 4-[[5-(cyclododecylcarbamoyl)furan-2-yl]methoxy]benzoate
CID 17024109

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide (CID 75426835) is N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide is CC(C)C(=O)N1CCC(NC(=O)c2ccc(COc3ccc(S(C)(=O)=O)cc3)o2)C1.
What is the InChIKey of N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is DATQCPNVUUCYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14(2)21(25)23-11-10-15(12-23)22-20(24)19-9-6-17(29-19)13-28-16-4-7-18(8-5-16)30(3,26)27/h4-9,14-15H,10-13H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide?
N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 75426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).