4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid

C16H17NO4S — CID 852333

IUPAC4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyJLVDOUVDFOGCCD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.48
Rot. Bonds5

About 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid

4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 852333) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID852333
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeyJLVDOUVDFOGCCD-UHFFFAOYSA-N
XLogP2.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
2,5-dimethyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 55464498
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 24637071
N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide
CID 984356
3-(benzylsulfamoyl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 35623422
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62803246
2,5-dimethyl-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzenesulfonamide
CID 110730588
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112992587
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55746394
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid (CID 852333) is 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid is Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is JLVDOUVDFOGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 852333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).