5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide

C20H29N3O5S — CID 159744653

IUPAC5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1cccc(NC(C)=O)c1.CCOc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C12H18N2O.C8H11NO4S/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15;1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h6-9H,4-5H2,1-3H3,(H,13,15);3-5H,2,9H2,1H3,(H,10,11,12)
InChIKeyNCWVTAZXAKDITE-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.41
Rot. Bonds7

About 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide

5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide (PubChem CID 159744653) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound Name5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide
PubChem CID159744653
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1cccc(NC(C)=O)c1.CCOc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C12H18N2O.C8H11NO4S/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15;1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h6-9H,4-5H2,1-3H3,(H,13,15);3-5H,2,9H2,1H3,(H,10,11,12)
InChIKeyNCWVTAZXAKDITE-UHFFFAOYSA-N
XLogP3.41
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)acetamide;N-[3-(dioctylamino)phenyl]acetamide
CID 159801982
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
5-amino-N-(3-bromophenyl)-2-ethoxybenzenesulfonamide
CID 43662937
5-amino-2-ethoxy-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879827
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
2-(3-amino-N-ethylanilino)-N-(3-chlorophenyl)acetamide
CID 63229764
N'-(4-aminophenyl)-N-(3,4-diethoxyphenyl)-N'-phenyloxamide
CID 108519870
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
CID 173258334
N-(3-aminophenyl)-2-(N-ethylanilino)acetamide
CID 16790236
N-(4-ethoxy-3-sulfamoylphenyl)-2-methylsulfonylacetamide
CID 61381356
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
5-amino-N-(2,2-difluoroethyl)-2-ethoxybenzenesulfonamide
CID 113303848

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide?
The IUPAC name of 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide (CID 159744653) is 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide.
What is the SMILES notation for 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide?
The canonical SMILES for 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide is CCN(CC)c1cccc(NC(C)=O)c1.CCOc1ccc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide?
The InChIKey is NCWVTAZXAKDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C8H11NO4S/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15;1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h6-9H,4-5H2,1-3H3,(H,13,15);3-5H,2,9H2,1H3,(H,10,11,12).
What are the key properties of 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide?
5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 159744653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).