carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium

C26H28ClN2O6S+ — CID 54045914

IUPACcarboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium
SMILESCCON=Cc1ccc(CCOc2cccc([N+](C)(CC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H27ClN2O6S/c1-3-35-28-18-21-13-11-20(12-14-21)15-16-34-23-8-6-7-22(17-23)29(2,19-26(30)31)36(32,33)25-10-5-4-9-24(25)27/h4-14,17-18H,3,15-16,19H2,1-2H3/p+1
InChIKeyVJDZJXYGOQIQJI-UHFFFAOYSA-O
MW532.04 g/mol
LogP4.74
Rot. Bonds12

About carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium

carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium (PubChem CID 54045914) has the molecular formula C26H28ClN2O6S+ and a molecular weight of 532.04 g/mol. Its IUPAC name is carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium.

Molecular Properties

Compound Namecarboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium
PubChem CID54045914
Molecular FormulaC26H28ClN2O6S+
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Namecarboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium
SMILESCCON=Cc1ccc(CCOc2cccc([N+](C)(CC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H27ClN2O6S/c1-3-35-28-18-21-13-11-20(12-14-21)15-16-34-23-8-6-7-22(17-23)29(2,19-26(30)31)36(32,33)25-10-5-4-9-24(25)27/h4-14,17-18H,3,15-16,19H2,1-2H3/p+1
InChIKeyVJDZJXYGOQIQJI-UHFFFAOYSA-O
XLogP4.74
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 173188714
[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
CID 91269506
2-chloro-3-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-ethylphenyl]benzenesulfonic acid
CID 90711762
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
CID 87902986
N-[5-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-2-methylphenyl]benzenesulfonamide
CID 54145614
2-[N-(2-chlorophenyl)sulfonyl-3-[2-(4-cyanophenyl)ethoxy]anilino]acetic acid
CID 22033484
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 87480824
2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
N-[3-[2-[4-[(Z)-hydrazinylidenemethyl]phenyl]ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 87903048
1-[(1Z)-3-methylbuta-1,3-dienyl]-3-(2-phenylethoxy)benzene
CID 143268091
3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide
CID 54435739
2-chloro-N-[3-[(E)-ethoxyiminomethyl]phenyl]benzamide
CID 46654984

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium?
The IUPAC name of carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium (CID 54045914) is carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium.
What is the SMILES notation for carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium?
The canonical SMILES for carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium is CCON=Cc1ccc(CCOc2cccc([N+](C)(CC(=O)O)S(=O)(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium?
The InChIKey is VJDZJXYGOQIQJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClN2O6S/c1-3-35-28-18-21-13-11-20(12-14-21)15-16-34-23-8-6-7-22(17-23)29(2,19-26(30)31)36(32,33)25-10-5-4-9-24(25)27/h4-14,17-18H,3,15-16,19H2,1-2H3/p+1.
What are the key properties of carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium?
carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium has a molecular weight of 532.04 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(2-chlorophenyl)sulfonyl-[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]phenyl]-methylazanium is sourced from PubChem (CID 54045914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).