4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid

C18H22N2O5S — CID 122031524

IUPAC4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCOCCNS(=O)(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H22N2O5S/c1-25-10-9-20-26(23,24)17-4-2-3-15(11-17)13-19-12-14-5-7-16(8-6-14)18(21)22/h2-8,11,19-20H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyOSGRWVNUVRPDRL-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.60
Rot. Bonds10

About 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid

4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122031524) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122031524
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCOCCNS(=O)(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H22N2O5S/c1-25-10-9-20-26(23,24)17-4-2-3-15(11-17)13-19-12-14-5-7-16(8-6-14)18(21)22/h2-8,11,19-20H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyOSGRWVNUVRPDRL-UHFFFAOYSA-N
XLogP1.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 119324497
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylbutanamide;hydrochloride
CID 120500865
N-butan-2-yl-3-[[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]methyl]benzamide
CID 55749562
N-[2-(2-methoxyethylamino)ethyl]-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 120717658
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid (CID 122031524) is 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid is COCCNS(=O)(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is OSGRWVNUVRPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-25-10-9-20-26(23,24)17-4-2-3-15(11-17)13-19-12-14-5-7-16(8-6-14)18(21)22/h2-8,11,19-20H,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-methoxyethylsulfamoyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).