4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid

C15H15NO7S — CID 154878088

IUPAC4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
SMILESCc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)o1
InChIInChI=1S/C15H15NO7S/c1-9-3-4-10(23-9)8-16(2)24(21,22)11-5-6-12(14(17)18)13(7-11)15(19)20/h3-7H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIGRDKJANMONOBY-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.81
Rot. Bonds6

About 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid

4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid (PubChem CID 154878088) has the molecular formula C15H15NO7S and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid.

Molecular Properties

Compound Name4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
PubChem CID154878088
Molecular FormulaC15H15NO7S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
SMILESCc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)o1
InChIInChI=1S/C15H15NO7S/c1-9-3-4-10(23-9)8-16(2)24(21,22)11-5-6-12(14(17)18)13(7-11)15(19)20/h3-7H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIGRDKJANMONOBY-UHFFFAOYSA-N
XLogP1.81
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526090
4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 103697188
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
4-amino-2,6-dichloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526057
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
2,4,6-trichloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55871150
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
3-amino-N,2,5-trimethyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79885779
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
methyl 4-[furan-2-ylmethyl(methyl)sulfamoyl]-2-methoxybenzoate
CID 100686080

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid?
The IUPAC name of 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid (CID 154878088) is 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid.
What is the SMILES notation for 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid?
The canonical SMILES for 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid is Cc1ccc(CN(C)S(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)o1.
What is the InChIKey of 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid?
The InChIKey is IGRDKJANMONOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7S/c1-9-3-4-10(23-9)8-16(2)24(21,22)11-5-6-12(14(17)18)13(7-11)15(19)20/h3-7H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid?
4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid has a molecular weight of 353.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid is sourced from PubChem (CID 154878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).