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

C17H19NO6S — CID 120523015

IUPAC5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C17H19NO6S/c1-4-25(22,23)14-7-5-6-12(8-14)16(19)18(3)10-13-9-15(17(20)21)11(2)24-13/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyKNOLQSSTZIGGFD-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.35
Rot. Bonds6

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

5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120523015) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120523015
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C17H19NO6S/c1-4-25(22,23)14-7-5-6-12(8-14)16(19)18(3)10-13-9-15(17(20)21)11(2)24-13/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyKNOLQSSTZIGGFD-UHFFFAOYSA-N
XLogP2.35
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[3-(cyclopropylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222473
5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523931
5-[[[3-(methanesulfonamido)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429210
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
5-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222188
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120523015) is 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CCS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1.
What is the InChIKey of 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is KNOLQSSTZIGGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-4-25(22,23)14-7-5-6-12(8-14)16(19)18(3)10-13-9-15(17(20)21)11(2)24-13/h5-9H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120523015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).