3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

C19H23NO5S — CID 56864067

IUPAC3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOC(C)c1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C19H23NO5S/c1-12(2)20-26(23,24)18-10-16(9-17(11-18)19(21)22)15-7-5-6-14(8-15)13(3)25-4/h5-13,20H,1-4H3,(H,21,22)
InChIKeyJKLWBJURVLKHPL-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.45
Rot. Bonds7

About 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56864067) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56864067
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOC(C)c1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C19H23NO5S/c1-12(2)20-26(23,24)18-10-16(9-17(11-18)19(21)22)15-7-5-6-14(8-15)13(3)25-4/h5-13,20H,1-4H3,(H,21,22)
InChIKeyJKLWBJURVLKHPL-UHFFFAOYSA-N
XLogP3.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(1R)-1-methoxyethyl]phenyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
CID 95486381
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
[4-[3-(1-methoxyethyl)phenyl]phenyl]-piperidin-1-ylmethanone
CID 119065535
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
2-[3-[(1R)-1-methoxyethyl]phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 125435471
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 54876161
N-(2-methoxyethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26500829
3,3-dimethyl-2-[3-(propan-2-ylsulfamoyl)phenyl]-4H-quinoline-6-carboxylic acid
CID 141309283
2,2-diphenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1263402
2-fluoro-5-[3-[(1S)-1-methoxyethyl]phenyl]benzamide
CID 126447046
3-(hydroxysulfamoyl)benzoic acid
CID 10727486

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56864067) is 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is COC(C)c1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1.
What is the InChIKey of 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is JKLWBJURVLKHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-12(2)20-26(23,24)18-10-16(9-17(11-18)19(21)22)15-7-5-6-14(8-15)13(3)25-4/h5-13,20H,1-4H3,(H,21,22).
What are the key properties of 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxyethyl)phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56864067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).