3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid

C19H23NO6S — CID 95486381

IUPAC3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2cccc([C@@H](C)OC)c2)c1
InChIInChI=1S/C19H23NO6S/c1-13(26-3)14-5-4-6-15(9-14)16-10-17(19(21)22)12-18(11-16)27(23,24)20-7-8-25-2/h4-6,9-13,20H,7-8H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyNLGBOVINZLDKMQ-CYBMUJFWSA-N
MW393.46 g/mol
LogP2.68
Rot. Bonds9

About 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid

3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid (PubChem CID 95486381) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
PubChem CID95486381
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2cccc([C@@H](C)OC)c2)c1
InChIInChI=1S/C19H23NO6S/c1-13(26-3)14-5-4-6-15(9-14)16-10-17(19(21)22)12-18(11-16)27(23,24)20-7-8-25-2/h4-6,9-13,20H,7-8H2,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyNLGBOVINZLDKMQ-CYBMUJFWSA-N
XLogP2.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
CID 56864067
3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid
CID 56870747
3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
CID 56862344
3-(2-methoxyethylsulfamoyl)-5-(1H-pyrazol-5-yl)benzoic acid
CID 56861914
3-(2-methoxyethylsulfamoyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 134045498
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
N-(2-amino-2-phenylethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119527433
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
3-(2-methoxyethylsulfamoyl)-N-(5-methylhexan-2-yl)benzamide
CID 134019674
N-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 134045491
3-(2-methoxyethylsulfamoyl)-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 55570733
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid (CID 95486381) is 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid is COCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2cccc([C@@H](C)OC)c2)c1.
What is the InChIKey of 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The InChIKey is NLGBOVINZLDKMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-13(26-3)14-5-4-6-15(9-14)16-10-17(19(21)22)12-18(11-16)27(23,24)20-7-8-25-2/h4-6,9-13,20H,7-8H2,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 95486381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).