1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid

C18H15NO5S — CID 87190724

IUPAC1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(-c2c(S(=O)(=O)O)ccc3ccccc23)ccc1C(N)=O
InChIInChI=1S/C18H15NO5S/c1-24-15-10-12(6-8-14(15)18(19)20)17-13-5-3-2-4-11(13)7-9-16(17)25(21,22)23/h2-10H,1H3,(H2,19,20)(H,21,22,23)
InChIKeyLQBHFKXKUDYLFW-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid

1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid (PubChem CID 87190724) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid
PubChem CID87190724
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid
SMILESCOc1cc(-c2c(S(=O)(=O)O)ccc3ccccc23)ccc1C(N)=O
InChIInChI=1S/C18H15NO5S/c1-24-15-10-12(6-8-14(15)18(19)20)17-13-5-3-2-4-11(13)7-9-16(17)25(21,22)23/h2-10H,1H3,(H2,19,20)(H,21,22,23)
InChIKeyLQBHFKXKUDYLFW-UHFFFAOYSA-N
XLogP2.86
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid?
The IUPAC name of 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid (CID 87190724) is 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid is COc1cc(-c2c(S(=O)(=O)O)ccc3ccccc23)ccc1C(N)=O.
What is the InChIKey of 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid?
The InChIKey is LQBHFKXKUDYLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-24-15-10-12(6-8-14(15)18(19)20)17-13-5-3-2-4-11(13)7-9-16(17)25(21,22)23/h2-10H,1H3,(H2,19,20)(H,21,22,23).
What are the key properties of 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid?
1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid has a molecular weight of 357.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-3-methoxyphenyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 87190724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).