4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid

C15H17NO5S — CID 166267297

IUPAC4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCc2c(C)coc2C)ccc1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-9-6-12(4-5-13(9)15(17)18)22(19,20)16-7-14-10(2)8-21-11(14)3/h4-6,8,16H,7H2,1-3H3,(H,17,18)
InChIKeyFAZPCMQQYKJDPO-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.38
Rot. Bonds5

About 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid

4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 166267297) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid
PubChem CID166267297
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NCc2c(C)coc2C)ccc1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-9-6-12(4-5-13(9)15(17)18)22(19,20)16-7-14-10(2)8-21-11(14)3/h4-6,8,16H,7H2,1-3H3,(H,17,18)
InChIKeyFAZPCMQQYKJDPO-UHFFFAOYSA-N
XLogP2.38
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid
CID 136549038
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
2-[(2,4,6-trimethylphenyl)methylsulfamoyl]furan-3-carboxylic acid
CID 154780595
2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
CID 118158424
2-amino-5-[(4-chlorofuran-2-yl)methylsulfamoyl]benzoic acid
CID 70384495
5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
CID 115588805
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
2-chloro-4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]benzoic acid
CID 104654766
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid (CID 166267297) is 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid is Cc1cc(S(=O)(=O)NCc2c(C)coc2C)ccc1C(=O)O.
What is the InChIKey of 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is FAZPCMQQYKJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9-6-12(4-5-13(9)15(17)18)22(19,20)16-7-14-10(2)8-21-11(14)3/h4-6,8,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid?
4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 323.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylfuran-3-yl)methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 166267297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).