3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid

C15H17NO4S — CID 170421489

IUPAC3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(NC(=O)C(C)C)cccc2c1
InChIInChI=1S/C15H17NO4S/c1-9(2)15(17)16-12-6-4-5-11-7-10(3)8-13(14(11)12)21(18,19)20/h4-9H,1-3H3,(H,16,17)(H,18,19,20)
InChIKeyNQOXUJJZEPEQHE-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.99
Rot. Bonds3

About 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid

3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid (PubChem CID 170421489) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid
PubChem CID170421489
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(NC(=O)C(C)C)cccc2c1
InChIInChI=1S/C15H17NO4S/c1-9(2)15(17)16-12-6-4-5-11-7-10(3)8-13(14(11)12)21(18,19)20/h4-9H,1-3H3,(H,16,17)(H,18,19,20)
InChIKeyNQOXUJJZEPEQHE-UHFFFAOYSA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.99
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

N-(8-hydroxy-6-methylnaphthalen-1-yl)-2-methylpropanamide
CID 170421492
2-methyl-N-(6-methyl-8-nitronaphthalen-1-yl)propanamide
CID 170421486
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
N-(6-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 170421531
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749914
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-[2-(methanesulfonamido)phenyl]-2-methylpropanamide
CID 47169208
2-methyl-N-(6-nitronaphthalen-1-yl)propanamide
CID 163232974
N-[3-[[2-(3,5-dimethylanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54813263
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid (CID 170421489) is 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2c(NC(=O)C(C)C)cccc2c1.
What is the InChIKey of 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid?
The InChIKey is NQOXUJJZEPEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9(2)15(17)16-12-6-4-5-11-7-10(3)8-13(14(11)12)21(18,19)20/h4-9H,1-3H3,(H,16,17)(H,18,19,20).
What are the key properties of 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid?
3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid has a molecular weight of 307.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 170421489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).