5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate

C20H18NO4S- — CID 4195328

IUPAC5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate
SMILESCCOc1ccc(NC(=O)Cc2cccc3c(S(=O)[O-])cccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-2-25-16-11-9-15(10-12-16)21-20(22)13-14-5-3-7-18-17(14)6-4-8-19(18)26(23)24/h3-12H,2,13H2,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyTZYGSQWJEPOJDM-UHFFFAOYSA-M
MW368.43 g/mol
LogP3.66
Rot. Bonds6

About 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate

5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate (PubChem CID 4195328) has the molecular formula C20H18NO4S- and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate.

Molecular Properties

Compound Name5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate
PubChem CID4195328
Molecular FormulaC20H18NO4S-
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate
SMILESCCOc1ccc(NC(=O)Cc2cccc3c(S(=O)[O-])cccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-2-25-16-11-9-15(10-12-16)21-20(22)13-14-5-3-7-18-17(14)6-4-8-19(18)26(23)24/h3-12H,2,13H2,1H3,(H,21,22)(H,23,24)/p-1
InChIKeyTZYGSQWJEPOJDM-UHFFFAOYSA-M
XLogP3.66
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7779976
2-[2-(aminomethyl)phenyl]-N-(4-ethoxyphenyl)acetamide
CID 81312144
5-[2-(4-iodoanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
CID 978566
N-[4-(4-ethoxyphenoxy)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60615952
N-(4-ethoxyphenyl)-2-pyridin-2-ylacetamide
CID 110696990
N-[4-(2-amino-2-oxoethoxy)phenyl]-2-naphthalen-1-ylacetamide
CID 38381033
2-naphthalen-1-yl-N-(4-prop-2-enoxyphenyl)acetamide
CID 4952511
N'-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945635
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
2-(4-bromophenyl)-N-(4-ethoxyphenyl)acetamide
CID 2268503
N-(4-bromophenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719858
1-(2,6-diethylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874290

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate?
The IUPAC name of 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate (CID 4195328) is 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate.
What is the SMILES notation for 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate?
The canonical SMILES for 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate is CCOc1ccc(NC(=O)Cc2cccc3c(S(=O)[O-])cccc23)cc1.
What is the InChIKey of 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate?
The InChIKey is TZYGSQWJEPOJDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO4S/c1-2-25-16-11-9-15(10-12-16)21-20(22)13-14-5-3-7-18-17(14)6-4-8-19(18)26(23)24/h3-12H,2,13H2,1H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate?
5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate has a molecular weight of 368.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate is sourced from PubChem (CID 4195328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).