[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate

C20H26N2O6S — CID 174376880

IUPAC[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)NCc2cc(OC)cc(OC)c2)cc1CN
InChIInChI=1S/C20H26N2O6S/c1-4-5-20(23)28-19-7-6-18(10-15(19)12-21)29(24,25)22-13-14-8-16(26-2)11-17(9-14)27-3/h6-11,22H,4-5,12-13,21H2,1-3H3
InChIKeyDDXKEZQWRZEYEX-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.35
Rot. Bonds10

About [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate

[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate (PubChem CID 174376880) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate
PubChem CID174376880
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)NCc2cc(OC)cc(OC)c2)cc1CN
InChIInChI=1S/C20H26N2O6S/c1-4-5-20(23)28-19-7-6-18(10-15(19)12-21)29(24,25)22-13-14-8-16(26-2)11-17(9-14)27-3/h6-11,22H,4-5,12-13,21H2,1-3H3
InChIKeyDDXKEZQWRZEYEX-UHFFFAOYSA-N
XLogP2.35
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
N-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110672585
3-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 53288902
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-4-methoxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089862
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410794

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate?
The IUPAC name of [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate (CID 174376880) is [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate.
What is the SMILES notation for [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate?
The canonical SMILES for [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate is CCCC(=O)Oc1ccc(S(=O)(=O)NCc2cc(OC)cc(OC)c2)cc1CN.
What is the InChIKey of [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate?
The InChIKey is DDXKEZQWRZEYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-4-5-20(23)28-19-7-6-18(10-15(19)12-21)29(24,25)22-13-14-8-16(26-2)11-17(9-14)27-3/h6-11,22H,4-5,12-13,21H2,1-3H3.
What are the key properties of [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate?
[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate has a molecular weight of 422.50 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate is sourced from PubChem (CID 174376880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).