(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate

C20H25NO4S — CID 33144400

IUPAC(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate
SMILESCC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-14(2)17-8-6-7-9-18(17)25-26(23,24)16-12-10-15(11-13-16)21-19(22)20(3,4)5/h6-14H,1-5H3,(H,21,22)
InChIKeyLSEUGHDETJSMBD-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.56
Rot. Bonds5

About (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate

(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate (PubChem CID 33144400) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate
PubChem CID33144400
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate
SMILESCC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-14(2)17-8-6-7-9-18(17)25-26(23,24)16-12-10-15(11-13-16)21-19(22)20(3,4)5/h6-14H,1-5H3,(H,21,22)
InChIKeyLSEUGHDETJSMBD-UHFFFAOYSA-N
XLogP4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate?
The IUPAC name of (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate (CID 33144400) is (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate.
What is the SMILES notation for (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate?
The canonical SMILES for (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate is CC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate?
The InChIKey is LSEUGHDETJSMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14(2)17-8-6-7-9-18(17)25-26(23,24)16-12-10-15(11-13-16)21-19(22)20(3,4)5/h6-14H,1-5H3,(H,21,22).
What are the key properties of (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate?
(2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate has a molecular weight of 375.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate is sourced from PubChem (CID 33144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).