4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid

C17H19NO4S — CID 100553237

IUPAC4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-3-18(12-14-6-8-15(9-7-14)17(19)20)23(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyKIQQDRIZYPKBGO-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.90
Rot. Bonds6

About 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid

4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 100553237) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID100553237
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-3-18(12-14-6-8-15(9-7-14)17(19)20)23(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyKIQQDRIZYPKBGO-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278776
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
4-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 98388271
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid (CID 100553237) is 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is KIQQDRIZYPKBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-18(12-14-6-8-15(9-7-14)17(19)20)23(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,19,20).
What are the key properties of 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 100553237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).