3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid

C19H22N2O5S — CID 119252165

IUPAC3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-20-27(25,26)17-10-4-15(5-11-17)6-12-18(22)21-16-8-2-14(3-9-16)7-13-19(23)24/h2-5,8-11,20H,6-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeySJEBMQPGEWPGAC-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.18
Rot. Bonds9

About 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid

3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid (PubChem CID 119252165) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
PubChem CID119252165
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
SMILESCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-20-27(25,26)17-10-4-15(5-11-17)6-12-18(22)21-16-8-2-14(3-9-16)7-13-19(23)24/h2-5,8-11,20H,6-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeySJEBMQPGEWPGAC-UHFFFAOYSA-N
XLogP2.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(methylcarbamoylamino)phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 46518240
N-(4-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 26701033
3-(4-benzoylphenyl)-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 177005008
N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930
3-[4-(methylsulfamoyl)phenyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propanamide
CID 55619533
N-[3-(4-bromoanilino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55951072
3-[4-(methylsulfamoyl)phenyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 27650136
3-[4-(methylsulfamoyl)phenyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 46521495
N-[4-(4-ethoxyphenoxy)phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55363172
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
N-[3-(2-anilino-2-oxoethoxy)phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55900939

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid (CID 119252165) is 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid is CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
The InChIKey is SJEBMQPGEWPGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-20-27(25,26)17-10-4-15(5-11-17)6-12-18(22)21-16-8-2-14(3-9-16)7-13-19(23)24/h2-5,8-11,20H,6-7,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid?
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).