2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid

C16H19NO4S — CID 59749911

IUPAC2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Nc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-13-10-9-11-7-5-6-8-12(11)14(13)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21)
InChIKeyXOSILFKKPPSUKV-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.46
Rot. Bonds4

About 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid

2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid (PubChem CID 59749911) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
PubChem CID59749911
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Nc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-13-10-9-11-7-5-6-8-12(11)14(13)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21)
InChIKeyXOSILFKKPPSUKV-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid (CID 59749911) is 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid is CCC(C)(C)C(=O)Nc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The InChIKey is XOSILFKKPPSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-13-10-9-11-7-5-6-8-12(11)14(13)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid has a molecular weight of 321.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 59749911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).