3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid

C27H30ClNO4S — CID 45272131

IUPAC3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-27(2,3)23-10-7-21(8-11-23)18-29(34(32,33)25-14-12-24(28)13-15-25)19-22-6-4-5-20(17-22)9-16-26(30)31/h4-8,10-15,17H,9,16,18-19H2,1-3H3,(H,30,31)
InChIKeyUETFHNPJUUNGJW-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.05
Rot. Bonds9

About 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 45272131) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
PubChem CID45272131
Molecular FormulaC27H30ClNO4S
Molecular Weight500.06 g/mol
Exact Mass499.16
IUPAC Name3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-27(2,3)23-10-7-21(8-11-23)18-29(34(32,33)25-14-12-24(28)13-15-25)19-22-6-4-5-20(17-22)9-16-26(30)31/h4-8,10-15,17H,9,16,18-19H2,1-3H3,(H,30,31)
InChIKeyUETFHNPJUUNGJW-UHFFFAOYSA-N
XLogP6.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid (CID 45272131) is 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid is CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is UETFHNPJUUNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-27(2,3)23-10-7-21(8-11-23)18-29(34(32,33)25-14-12-24(28)13-15-25)19-22-6-4-5-20(17-22)9-16-26(30)31/h4-8,10-15,17H,9,16,18-19H2,1-3H3,(H,30,31).
What are the key properties of 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 500.06 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 45272131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).