[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C24H30N2O8S — CID 93301861

IUPAC[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C24H30N2O8S/c1-17(27)25-19-7-9-21(10-8-19)35(29,30)34-23-13-18(6-11-22(23)32-3)14-26(24(28)16-31-2)15-20-5-4-12-33-20/h6-11,13,20H,4-5,12,14-16H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyXMYHSYKJQSJDQH-FQEVSTJZSA-N
MW506.58 g/mol
LogP2.58
Rot. Bonds11

About [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93301861) has the molecular formula C24H30N2O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93301861
Molecular FormulaC24H30N2O8S
Molecular Weight506.58 g/mol
Exact Mass506.17
IUPAC Name[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C24H30N2O8S/c1-17(27)25-19-7-9-21(10-8-19)35(29,30)34-23-13-18(6-11-22(23)32-3)14-26(24(28)16-31-2)15-20-5-4-12-33-20/h6-11,13,20H,4-5,12,14-16H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyXMYHSYKJQSJDQH-FQEVSTJZSA-N
XLogP2.58
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate with MolForge

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Related Compounds

[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301936
[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516
[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301793

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93301861) is [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is COCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C[C@@H]1CCCO1.
What is the InChIKey of [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is XMYHSYKJQSJDQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O8S/c1-17(27)25-19-7-9-21(10-8-19)35(29,30)34-23-13-18(6-11-22(23)32-3)14-26(24(28)16-31-2)15-20-5-4-12-33-20/h6-11,13,20H,4-5,12,14-16H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 506.58 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).