4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid

C16H17NO5S — CID 110779875

IUPAC4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
SMILESCOc1ccc(C)cc1CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-11-3-8-15(22-2)13(9-11)10-17-23(20,21)14-6-4-12(5-7-14)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyUDEMOLCKRSDSGL-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.18
Rot. Bonds6

About 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid

4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid (PubChem CID 110779875) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
PubChem CID110779875
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
SMILESCOc1ccc(C)cc1CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-11-3-8-15(22-2)13(9-11)10-17-23(20,21)14-6-4-12(5-7-14)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyUDEMOLCKRSDSGL-UHFFFAOYSA-N
XLogP2.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 110779866
4-acetyl-N-[(2-methoxy-4,5-dimethylphenyl)methyl]benzenesulfonamide
CID 110780799
4-(ethylsulfamoyl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 9469873
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 110779879
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 23517612
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
N-[(2-methoxy-5-methylphenyl)methyl]thiophene-2-sulfonamide
CID 35606425
4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 61004285
2-[(dimethylsulfamoylamino)methyl]-1-methoxy-4-methylbenzene
CID 35606173
3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160130

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid (CID 110779875) is 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid is COc1ccc(C)cc1CNS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid?
The InChIKey is UDEMOLCKRSDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11-3-8-15(22-2)13(9-11)10-17-23(20,21)14-6-4-12(5-7-14)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid?
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 110779875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).