5-(methylcarbamoyl)naphthalene-2-sulfonic acid

C12H11NO4S — CID 163232980

IUPAC5-(methylcarbamoyl)naphthalene-2-sulfonic acid
SMILESCNC(=O)c1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H11NO4S/c1-13-12(14)11-4-2-3-8-7-9(18(15,16)17)5-6-10(8)11/h2-7H,1H3,(H,13,14)(H,15,16,17)
InChIKeyKAAOCLREFBNYAD-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.45
Rot. Bonds2

About 5-(methylcarbamoyl)naphthalene-2-sulfonic acid

5-(methylcarbamoyl)naphthalene-2-sulfonic acid (PubChem CID 163232980) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 5-(methylcarbamoyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-(methylcarbamoyl)naphthalene-2-sulfonic acid
PubChem CID163232980
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name5-(methylcarbamoyl)naphthalene-2-sulfonic acid
SMILESCNC(=O)c1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H11NO4S/c1-13-12(14)11-4-2-3-8-7-9(18(15,16)17)5-6-10(8)11/h2-7H,1H3,(H,13,14)(H,15,16,17)
InChIKeyKAAOCLREFBNYAD-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.45
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

1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
5-methylsulfanylnaphthalene-2-sulfonic acid
CID 6611028
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
CID 87246277
CID 87246277
7-bromo-N-methylnaphthalene-1-carboxamide
CID 178046455
N-methyl-6-[(2-methyl-4-pyridinyl)methyl]naphthalene-1-carboxamide
CID 155200197
10-methoxyanthracene-2-sulfonic acid
CID 18779959
naphthalene-2-sulfonic acid
CID 8420

Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamoyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5-(methylcarbamoyl)naphthalene-2-sulfonic acid (CID 163232980) is 5-(methylcarbamoyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-(methylcarbamoyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5-(methylcarbamoyl)naphthalene-2-sulfonic acid is CNC(=O)c1cccc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5-(methylcarbamoyl)naphthalene-2-sulfonic acid?
The InChIKey is KAAOCLREFBNYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-13-12(14)11-4-2-3-8-7-9(18(15,16)17)5-6-10(8)11/h2-7H,1H3,(H,13,14)(H,15,16,17).
What are the key properties of 5-(methylcarbamoyl)naphthalene-2-sulfonic acid?
5-(methylcarbamoyl)naphthalene-2-sulfonic acid has a molecular weight of 265.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 163232980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).