4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid

C18H21NO4S — CID 852335

IUPAC4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21)
InChIKeyPQPFGHOAPLHTAE-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.10
Rot. Bonds5

About 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 852335) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID852335
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21)
InChIKeyPQPFGHOAPLHTAE-UHFFFAOYSA-N
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
CID 4157565
dimethyl-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191339
3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 136576688
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 167979509
N-[(3,5-dimethylphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 3350603
N-(oxolan-2-ylmethyl)-4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzamide
CID 2959093
2,3,5,6-tetramethyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 52616778
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
2,3,5,6-tetramethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906508
N-[(3,4-diethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206221
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 60530891

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid (CID 852335) is 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is PQPFGHOAPLHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21).
What are the key properties of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid?
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 852335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).