5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate

C17H18NO5S- — CID 54725188

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1
InChIInChI=1S/C17H19NO5S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)18-12-6-9-14(16(20)21)15(19)10-12/h4-10,18-19H,1-3H3,(H,20,21)/p-1
InChIKeySHXVGWWZXXDPJK-UHFFFAOYSA-M
MW348.40 g/mol
LogP2.56
Rot. Bonds4

About 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate

5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate (PubChem CID 54725188) has the molecular formula C17H18NO5S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
PubChem CID54725188
Molecular FormulaC17H18NO5S-
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1
InChIInChI=1S/C17H19NO5S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)18-12-6-9-14(16(20)21)15(19)10-12/h4-10,18-19H,1-3H3,(H,20,21)/p-1
InChIKeySHXVGWWZXXDPJK-UHFFFAOYSA-M
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
CID 54691364
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 50766893
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
N-(3H-benzimidazol-5-yl)-4-tert-butylbenzenesulfonamide
CID 110724410
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate (CID 54725188) is 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate?
The InChIKey is SHXVGWWZXXDPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)18-12-6-9-14(16(20)21)15(19)10-12/h4-10,18-19H,1-3H3,(H,20,21)/p-1.
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate?
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate has a molecular weight of 348.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate is sourced from PubChem (CID 54725188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).