2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate

C17H18NO5S- — CID 54691364

IUPAC2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)c1C
InChIInChI=1S/C17H19NO5S/c1-9-7-10(2)12(4)16(11(9)3)24(22,23)18-13-5-6-14(17(20)21)15(19)8-13/h5-8,18-19H,1-4H3,(H,20,21)/p-1
InChIKeyPSHPILRBLRCHCW-UHFFFAOYSA-M
MW348.40 g/mol
LogP2.49
Rot. Bonds4

About 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate

2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate (PubChem CID 54691364) has the molecular formula C17H18NO5S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
PubChem CID54691364
Molecular FormulaC17H18NO5S-
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)c1C
InChIInChI=1S/C17H19NO5S/c1-9-7-10(2)12(4)16(11(9)3)24(22,23)18-13-5-6-14(17(20)21)15(19)8-13/h5-8,18-19H,1-4H3,(H,20,21)/p-1
InChIKeyPSHPILRBLRCHCW-UHFFFAOYSA-M
XLogP2.49
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
2,3,5,6-tetramethyl-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 22772989
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 42388555
5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 146121517
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 19683718
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
CID 103847489
N-(4-chlorophenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 3780548
2,3,5,6-tetramethyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202725
2-carboxy-5-methylphenolate
CID 54675829
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate?
The IUPAC name of 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate (CID 54691364) is 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate.
What is the SMILES notation for 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate?
The canonical SMILES for 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate is Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)c1C.
What is the InChIKey of 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate?
The InChIKey is PSHPILRBLRCHCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S/c1-9-7-10(2)12(4)16(11(9)3)24(22,23)18-13-5-6-14(17(20)21)15(19)8-13/h5-8,18-19H,1-4H3,(H,20,21)/p-1.
What are the key properties of 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate?
2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate has a molecular weight of 348.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate is sourced from PubChem (CID 54691364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).