3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid

C16H27NO4SSi — CID 160573051

IUPAC3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid
SMILESCCC[SiH2]CCCN(C)c1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H27NO4SSi/c1-3-12-23-13-4-10-17(2)14-5-7-15(8-6-14)22(20,21)11-9-16(18)19/h5-8H,3-4,9-13,23H2,1-2H3,(H,18,19)
InChIKeyNGZKMOWXUWLTSD-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.18
Rot. Bonds11

About 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid

3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid (PubChem CID 160573051) has the molecular formula C16H27NO4SSi and a molecular weight of 357.55 g/mol. Its IUPAC name is 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid
PubChem CID160573051
Molecular FormulaC16H27NO4SSi
Molecular Weight357.55 g/mol
Exact Mass357.14
IUPAC Name3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid
SMILESCCC[SiH2]CCCN(C)c1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H27NO4SSi/c1-3-12-23-13-4-10-17(2)14-5-7-15(8-6-14)22(20,21)11-9-16(18)19/h5-8H,3-4,9-13,23H2,1-2H3,(H,18,19)
InChIKeyNGZKMOWXUWLTSD-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid (CID 160573051) is 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid is CCC[SiH2]CCCN(C)c1ccc(S(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid?
The InChIKey is NGZKMOWXUWLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4SSi/c1-3-12-23-13-4-10-17(2)14-5-7-15(8-6-14)22(20,21)11-9-16(18)19/h5-8H,3-4,9-13,23H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid?
3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid has a molecular weight of 357.55 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 160573051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).