2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

C20H17NO6S2 — CID 6022733

IUPAC2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,23)/b21-17+
InChIKeyMCEZDZGCNWEVPO-HEHNFIMWSA-N
MW431.49 g/mol
LogP3.16
Rot. Bonds7

About 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 6022733) has the molecular formula C20H17NO6S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID6022733
Molecular FormulaC20H17NO6S2
Molecular Weight431.49 g/mol
Exact Mass431.05
IUPAC Name2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,23)/b21-17+
InChIKeyMCEZDZGCNWEVPO-HEHNFIMWSA-N
XLogP3.16
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 4158663
(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide
CID 6256739
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
CID 67532926
(NZ)-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 146210091
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 22525617

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 6022733) is 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is CCOc1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is MCEZDZGCNWEVPO-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H17NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,23)/b21-17+.
What are the key properties of 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 431.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6022733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).