3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid

C19H21NO5S — CID 119252260

IUPAC3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13(2)26(24,25)17-10-6-15(7-11-17)19(23)20-16-8-3-14(4-9-16)5-12-18(21)22/h3-4,6-11,13H,5,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZWPXNIUJMNAVIL-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.14
Rot. Bonds7

About 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid

3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid (PubChem CID 119252260) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
PubChem CID119252260
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13(2)26(24,25)17-10-6-15(7-11-17)19(23)20-16-8-3-14(4-9-16)5-12-18(21)22/h3-4,6-11,13H,5,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZWPXNIUJMNAVIL-UHFFFAOYSA-N
XLogP3.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
N-(4-acetylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148685
4-propan-2-ylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55970703
propyl 4-[(4-propan-2-ylsulfonylbenzoyl)amino]benzoate
CID 55755393
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165
3,4-difluoro-N-(4-propan-2-ylsulfonylphenyl)benzamide
CID 110778734
N-(4-acetylphenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838380
3-[4-[(6-propan-2-yloxypyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 119252399
4-methyl-4-[(4-propan-2-ylsulfonylbenzoyl)amino]pentanoic acid
CID 119203959

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid (CID 119252260) is 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid is CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The InChIKey is ZWPXNIUJMNAVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13(2)26(24,25)17-10-6-15(7-11-17)19(23)20-16-8-3-14(4-9-16)5-12-18(21)22/h3-4,6-11,13H,5,12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 119252260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).