2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid

C16H24N2O6S — CID 119227712

IUPAC2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)CC1
InChIInChI=1S/C16H24N2O6S/c1-4-5-6-13(19)17-7-9-18(10-8-17)25(22,23)15-12(3)24-11(2)14(15)16(20)21/h4-10H2,1-3H3,(H,20,21)
InChIKeyYRKOWPSZCAGZAL-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.62
Rot. Bonds6

About 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid

2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid (PubChem CID 119227712) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
PubChem CID119227712
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)CC1
InChIInChI=1S/C16H24N2O6S/c1-4-5-6-13(19)17-7-9-18(10-8-17)25(22,23)15-12(3)24-11(2)14(15)16(20)21/h4-10H2,1-3H3,(H,20,21)
InChIKeyYRKOWPSZCAGZAL-UHFFFAOYSA-N
XLogP1.62
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
4-pentanoylpiperazine-1-sulfonamide
CID 61072587
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 165470136

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid (CID 119227712) is 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid is CCCCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)CC1.
What is the InChIKey of 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid?
The InChIKey is YRKOWPSZCAGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-4-5-6-13(19)17-7-9-18(10-8-17)25(22,23)15-12(3)24-11(2)14(15)16(20)21/h4-10H2,1-3H3,(H,20,21).
What are the key properties of 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid?
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid is sourced from PubChem (CID 119227712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).