3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid

C21H27NO5S — CID 154377782

IUPAC3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO5S/c1-20(2,3)16-10-13(11-17(18(16)23)21(4,5)6)19(24)22-14-8-7-9-15(12-14)28(25,26)27/h7-12,23H,1-6H3,(H,22,24)(H,25,26,27)
InChIKeyVPPDESQGXQPHAM-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.49
Rot. Bonds3

About 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid

3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid (PubChem CID 154377782) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
PubChem CID154377782
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO5S/c1-20(2,3)16-10-13(11-17(18(16)23)21(4,5)6)19(24)22-14-8-7-9-15(12-14)28(25,26)27/h7-12,23H,1-6H3,(H,22,24)(H,25,26,27)
InChIKeyVPPDESQGXQPHAM-UHFFFAOYSA-N
XLogP4.49
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid
CID 143456747
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
3-(quinoline-7-carbonylamino)benzenesulfonic acid
CID 142343655
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789
4-bromo-N-[3-(tert-butylsulfamoyl)phenyl]benzamide
CID 25445720
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-[3-[(3-tert-butylphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 164776585

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid (CID 154377782) is 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid is CC(C)(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid?
The InChIKey is VPPDESQGXQPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-20(2,3)16-10-13(11-17(18(16)23)21(4,5)6)19(24)22-14-8-7-9-15(12-14)28(25,26)27/h7-12,23H,1-6H3,(H,22,24)(H,25,26,27).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid?
3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid has a molecular weight of 405.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 154377782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).