5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C16H17NO6S — CID 120523931

IUPAC5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)NCc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C16H17NO6S/c1-3-24(21,22)13-6-4-5-11(7-13)15(18)17-9-12-8-14(16(19)20)10(2)23-12/h4-8H,3,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySOBDZLOIZSTZKL-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.01
Rot. Bonds6

About 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120523931) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120523931
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)NCc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C16H17NO6S/c1-3-24(21,22)13-6-4-5-11(7-13)15(18)17-9-12-8-14(16(19)20)10(2)23-12/h4-8H,3,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySOBDZLOIZSTZKL-UHFFFAOYSA-N
XLogP2.01
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
2-methyl-5-[[[3-(propylsulfonylamino)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119226985
5-[[[3-(methanesulfonamido)-4-methylbenzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226653
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
5-[[[4-(tert-butylsulfamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226308
2-methyl-5-[[(2-methylpyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 106752542
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
methyl 5-[[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612592
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027
2-methyl-5-[(pyridazine-4-carbonylamino)methyl]furan-3-carboxylic acid
CID 112555135

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 120523931) is 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCS(=O)(=O)c1cccc(C(=O)NCc2cc(C(=O)O)c(C)o2)c1.
What is the InChIKey of 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SOBDZLOIZSTZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-3-24(21,22)13-6-4-5-11(7-13)15(18)17-9-12-8-14(16(19)20)10(2)23-12/h4-8H,3,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120523931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).