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

C18H20NO4S- — CID 4157565

IUPAC4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
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)/p-1
InChIKeyPQPFGHOAPLHTAE-UHFFFAOYSA-M
MW346.43 g/mol
LogP1.76
Rot. Bonds5

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

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 4157565) has the molecular formula C18H20NO4S- and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
PubChem CID4157565
Molecular FormulaC18H20NO4S-
Molecular Weight346.43 g/mol
Exact Mass346.11
IUPAC Name4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
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)/p-1
InChIKeyPQPFGHOAPLHTAE-UHFFFAOYSA-M
XLogP1.76
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
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
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
3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 167979509
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
4-(benzylsulfamoyl)benzoate
CID 4743721
2,3,5,6-tetramethyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 52616778
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
2,3,5,6-tetramethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906508

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate (CID 4157565) is 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate 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]benzoate?
The InChIKey is PQPFGHOAPLHTAE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate?
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4157565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).