[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate

C33H34N2O5S — CID 91384180

IUPAC[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C33H34N2O5S/c1-25(36)40-30-18-8-11-26(23-30)12-10-21-35(33(37)29-17-9-19-31(24-29)41(34,38)39)22-20-32(27-13-4-2-5-14-27)28-15-6-3-7-16-28/h2-9,11,13-19,23-24,32H,10,12,20-22H2,1H3,(H2,34,38,39)
InChIKeyLBSMMAZCZGNYRM-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.56
Rot. Bonds12

About [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate

[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate (PubChem CID 91384180) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate
PubChem CID91384180
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Name[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C33H34N2O5S/c1-25(36)40-30-18-8-11-26(23-30)12-10-21-35(33(37)29-17-9-19-31(24-29)41(34,38)39)22-20-32(27-13-4-2-5-14-27)28-15-6-3-7-16-28/h2-9,11,13-19,23-24,32H,10,12,20-22H2,1H3,(H2,34,38,39)
InChIKeyLBSMMAZCZGNYRM-UHFFFAOYSA-N
XLogP5.56
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate?
The IUPAC name of [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate (CID 91384180) is [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate?
The canonical SMILES for [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate is CC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate?
The InChIKey is LBSMMAZCZGNYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-25(36)40-30-18-8-11-26(23-30)12-10-21-35(33(37)29-17-9-19-31(24-29)41(34,38)39)22-20-32(27-13-4-2-5-14-27)28-15-6-3-7-16-28/h2-9,11,13-19,23-24,32H,10,12,20-22H2,1H3,(H2,34,38,39).
What are the key properties of [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate?
[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate has a molecular weight of 570.71 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate is sourced from PubChem (CID 91384180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).