3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid

C26H29NO4S — CID 177371425

IUPAC3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-19(2)18-27(32(30,31)25-15-4-20(3)5-16-25)24-13-11-23(12-14-24)22-9-6-21(7-10-22)8-17-26(28)29/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,28,29)
InChIKeyNIPGOYGQRFFWDB-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.53
Rot. Bonds9

About 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid

3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 177371425) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
PubChem CID177371425
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-19(2)18-27(32(30,31)25-15-4-20(3)5-16-25)24-13-11-23(12-14-24)22-9-6-21(7-10-22)8-17-26(28)29/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,28,29)
InChIKeyNIPGOYGQRFFWDB-UHFFFAOYSA-N
XLogP5.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid (CID 177371425) is 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is NIPGOYGQRFFWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-19(2)18-27(32(30,31)25-15-4-20(3)5-16-25)24-13-11-23(12-14-24)22-9-6-21(7-10-22)8-17-26(28)29/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 451.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 177371425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).