acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate

C20H26N4O7S — CID 87874059

IUPACacetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
SMILESCC(=O)O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2ccccc2OC)c1)N=C
InChIInChI=1S/C18H22N4O5S.C2H4O2/c1-13-10-14(26-9-8-22(21-2)18(19)20)12-15(11-13)27-28(23,24)17-7-5-4-6-16(17)25-3;1-2(3)4/h4-7,10-12H,2,8-9H2,1,3H3,(H3,19,20);1H3,(H,3,4)
InChIKeyGMEBHJWOKHDHBR-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.05
Rot. Bonds9

About acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate

acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate (PubChem CID 87874059) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate.

Molecular Properties

Compound Nameacetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
PubChem CID87874059
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Nameacetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
SMILESCC(=O)O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2ccccc2OC)c1)N=C
InChIInChI=1S/C18H22N4O5S.C2H4O2/c1-13-10-14(26-9-8-22(21-2)18(19)20)12-15(11-13)27-28(23,24)17-7-5-4-6-16(17)25-3;1-2(3)4/h4-7,10-12H,2,8-9H2,1,3H3,(H3,19,20);1H3,(H,3,4)
InChIKeyGMEBHJWOKHDHBR-UHFFFAOYSA-N
XLogP2.05
TPSA164.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate 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

[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2,5-dimethylbenzenesulfonate;nitric acid
CID 87874204
[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate;nitric acid
CID 87874073
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
CID 160687902
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
CID 10146164
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate?
The IUPAC name of acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate (CID 87874059) is acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate.
What is the SMILES notation for acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate?
The canonical SMILES for acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate is CC(=O)O.[H]/N=C(\N)N(CCOc1cc(C)cc(OS(=O)(=O)c2ccccc2OC)c1)N=C.
What is the InChIKey of acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate?
The InChIKey is GMEBHJWOKHDHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S.C2H4O2/c1-13-10-14(26-9-8-22(21-2)18(19)20)12-15(11-13)27-28(23,24)17-7-5-4-6-16(17)25-3;1-2(3)4/h4-7,10-12H,2,8-9H2,1,3H3,(H3,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate?
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate has a molecular weight of 466.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate is sourced from PubChem (CID 87874059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).