5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid

C18H14INO3S — CID 978566

IUPAC5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
SMILESO=C(Cc1cccc2c(S(=O)O)cccc12)Nc1ccc(I)cc1
InChIInChI=1S/C18H14INO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23)
InChIKeyQAHOENIAWVDYRH-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.21
Rot. Bonds4

About 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid

5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid (PubChem CID 978566) has the molecular formula C18H14INO3S and a molecular weight of 451.29 g/mol. Its IUPAC name is 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid.

Molecular Properties

Compound Name5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
PubChem CID978566
Molecular FormulaC18H14INO3S
Molecular Weight451.29 g/mol
Exact Mass450.97
IUPAC Name5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
SMILESO=C(Cc1cccc2c(S(=O)O)cccc12)Nc1ccc(I)cc1
InChIInChI=1S/C18H14INO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23)
InChIKeyQAHOENIAWVDYRH-UHFFFAOYSA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate
CID 4195328
3-(2-hydroxyphenyl)-N-(4-iodophenyl)propanamide
CID 29404443
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
N-methyl-4-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 8700251
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
2-naphthalen-1-yl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38175338
N-(4-iodophenyl)naphthalene-1-carboxamide
CID 1019200
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2-naphthalen-1-ylacetamide
CID 122285628
2-(2,4-dimethylquinolin-3-yl)-N-(4-iodophenyl)acetamide
CID 8886793
N-(4-butylphenyl)-2-naphthalen-1-ylacetamide
CID 7314094
2-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4844198
N-(3,4-difluorophenyl)-2-naphthalen-1-ylacetamide
CID 7771712

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid?
The IUPAC name of 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid (CID 978566) is 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid.
What is the SMILES notation for 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid?
The canonical SMILES for 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid is O=C(Cc1cccc2c(S(=O)O)cccc12)Nc1ccc(I)cc1.
What is the InChIKey of 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid?
The InChIKey is QAHOENIAWVDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23).
What are the key properties of 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid?
5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid has a molecular weight of 451.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid is sourced from PubChem (CID 978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).