5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide

C17H21NO3S — CID 20899328

IUPAC5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide
SMILESCCCNC(=O)c1ccc(CS(=O)Cc2ccc(C)cc2)o1
InChIInChI=1S/C17H21NO3S/c1-3-10-18-17(19)16-9-8-15(21-16)12-22(20)11-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3,(H,18,19)
InChIKeyAAHUXKNNYWDIFO-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.18
Rot. Bonds7

About 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide

5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide (PubChem CID 20899328) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide
PubChem CID20899328
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide
SMILESCCCNC(=O)c1ccc(CS(=O)Cc2ccc(C)cc2)o1
InChIInChI=1S/C17H21NO3S/c1-3-10-18-17(19)16-9-8-15(21-16)12-22(20)11-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3,(H,18,19)
InChIKeyAAHUXKNNYWDIFO-UHFFFAOYSA-N
XLogP3.18
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-carboxamide
CID 20899338
5-[(4-methylphenoxy)methyl]-N-propylfuran-2-carboxamide
CID 2200397
N-[(3-methoxyphenyl)methyl]-5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-carboxamide
CID 20899333
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide
CID 99843514
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554431
[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 46274516
5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-N-propylfuran-2-carboxamide
CID 42753705
5-[(2-chlorophenyl)methylsulfinylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 20899418
N-(4-methylcyclohexyl)-5-[(4-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 20859500
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-(ethylsulfinylmethyl)furan-2-carboxamide
CID 175437195
5-[[(R)-(4-chlorophenyl)methylsulfinyl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]furan-2-carboxamide
CID 92687538

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide (CID 20899328) is 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide is CCCNC(=O)c1ccc(CS(=O)Cc2ccc(C)cc2)o1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide?
The InChIKey is AAHUXKNNYWDIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-10-18-17(19)16-9-8-15(21-16)12-22(20)11-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide?
5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 20899328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).