5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide

C21H26N2O5S — CID 3238723

IUPAC5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
SMILESCc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1
InChIInChI=1S/C21H26N2O5S/c1-16-6-2-3-7-17(16)14-29(26,27)15-18-9-10-19(28-18)21(25)22-11-5-13-23-12-4-8-20(23)24/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3,(H,22,25)
InChIKeyHFPHMTMWKRITSG-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.45
Rot. Bonds9

About 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide

5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 3238723) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
PubChem CID3238723
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
SMILESCc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1
InChIInChI=1S/C21H26N2O5S/c1-16-6-2-3-7-17(16)14-29(26,27)15-18-9-10-19(28-18)21(25)22-11-5-13-23-12-4-8-20(23)24/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3,(H,22,25)
InChIKeyHFPHMTMWKRITSG-UHFFFAOYSA-N
XLogP2.45
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-[(phenylthio)methyl]-2-furamide
CID 2146639
N-butyl-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3583186
N-cyclopentyl-5-{[(3-methylbenzyl)thio]methyl}-2-furamide
CID 3603967
5-{[(4-methylbenzyl)thio]methyl}-N-(3-methylbutyl)-2-furamide
CID 4207388
N-cyclopropyl-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 4207389
N-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4497909
N-butyl-5-{[(4-methylphenyl)sulfonyl]methyl}-2-furamide
CID 20859591
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 2908445
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
CID 6619504
4-[3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methoxyethyl)benzamide
CID 3158865
N-(4-fluorobenzyl)-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3236852
5-{[(2-fluorobenzyl)sulfonyl]methyl}-N-(4-methylcyclohexyl)-2-furamide
CID 3238620

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (CID 3238723) is 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1.
What is the InChIKey of 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The InChIKey is HFPHMTMWKRITSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-16-6-2-3-7-17(16)14-29(26,27)15-18-9-10-19(28-18)21(25)22-11-5-13-23-12-4-8-20(23)24/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3,(H,22,25).
What are the key properties of 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylsulfonylmethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 3238723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).