4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid

C15H15NO5S — CID 3244452

IUPAC4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyGCRRVEIEYIYHOR-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.87
Rot. Bonds6

About 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid

4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 3244452) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID3244452
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyGCRRVEIEYIYHOR-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
CID 705735
N-(4-Methoxybenzene-1-sulfonyl)phenylalanine
CID 2765062
N-(4-ethoxybenzenesulfonyl)benzamide
CID 972596
4-[[[2-(Hydroxyamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
CID 137651329
3-[(4-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2329148
4-(((4-(2-Chlorophenoxy)phenyl)sulfonamido)methyl)benzoic acid
CID 2241575
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
3-[2-(3-Methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 71462466
4-[[(4-Methoxynaphthalen-1-yl)sulfonylamino]methyl]benzoic acid
CID 145980493
4-((N-benzyl-4-methoxyphenylsulfonamido)methyl)benzoicacid
CID 46891273
4-[[(4-Hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 25207288
4-[[Benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 57422392

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid (CID 3244452) is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid is COc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is GCRRVEIEYIYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 3244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).