[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate

C27H31NO4S — CID 10906725

IUPAC[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31NO4S/c1-19-16-20(2)27(21(3)17-19)33(30,31)28(18-24-12-8-6-9-13-24)22(4)26(32-23(5)29)25-14-10-7-11-15-25/h6-17,22,26H,18H2,1-5H3/t22-,26-/m1/s1
InChIKeyMCELVTKIIIBSDU-ATIYNZHBSA-N
MW465.62 g/mol
LogP5.50
Rot. Bonds8

About [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate (PubChem CID 10906725) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate
PubChem CID10906725
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31NO4S/c1-19-16-20(2)27(21(3)17-19)33(30,31)28(18-24-12-8-6-9-13-24)22(4)26(32-23(5)29)25-14-10-7-11-15-25/h6-17,22,26H,18H2,1-5H3/t22-,26-/m1/s1
InChIKeyMCELVTKIIIBSDU-ATIYNZHBSA-N
XLogP5.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate?
The IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate (CID 10906725) is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate.
What is the SMILES notation for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate?
The canonical SMILES for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate?
The InChIKey is MCELVTKIIIBSDU-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-19-16-20(2)27(21(3)17-19)33(30,31)28(18-24-12-8-6-9-13-24)22(4)26(32-23(5)29)25-14-10-7-11-15-25/h6-17,22,26H,18H2,1-5H3/t22-,26-/m1/s1.
What are the key properties of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate?
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate has a molecular weight of 465.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate is sourced from PubChem (CID 10906725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).