3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid

C18H21NO4S — CID 5188493

IUPAC3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyISMSMRLMDHRZHI-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.30
Rot. Bonds7

About 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid

3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 5188493) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID5188493
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyISMSMRLMDHRZHI-UHFFFAOYSA-N
XLogP3.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylbenzenesulfonamide
CID 4204448
(3R)-3-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 6972924
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3237642
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1262069
3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 23002624
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
3-(4-chlorophenyl)-3-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 139827869

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid (CID 5188493) is 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is ISMSMRLMDHRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid?
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 5188493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).