8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid

C16H19NO4S — CID 59749914

IUPAC8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Nc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-12-9-5-7-11-8-6-10-13(14(11)12)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21)
InChIKeyXMTZXMHKHOGQHW-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.46
Rot. Bonds4

About 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid

8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid (PubChem CID 59749914) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
PubChem CID59749914
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
SMILESCCC(C)(C)C(=O)Nc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-12-9-5-7-11-8-6-10-13(14(11)12)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21)
InChIKeyXMTZXMHKHOGQHW-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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Related Compounds

2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
2-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749911
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
8-(benzylamino)naphthalene-1-sulfonic acid
CID 58031866
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
CID 114298325
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
N-[2-(aminomethyl)phenyl]-2,2-dimethylbutanamide
CID 63756106
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
N-[2-(1-hydroxyethyl)phenyl]-2,2-dimethylbutanamide
CID 55103349

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid (CID 59749914) is 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid is CCC(C)(C)C(=O)Nc1cccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
The InChIKey is XMTZXMHKHOGQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-16(2,3)15(18)17-12-9-5-7-11-8-6-10-13(14(11)12)22(19,20)21/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20,21).
What are the key properties of 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid?
8-(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 8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 59749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).