[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C28H40FN3O4S2 — CID 24768191

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40FN3O4S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-25(33)28(4,5)6)17-31-26(37)30-16-20-10-13-24(23(29)15-20)32-38(7,34)35/h8-13,15,21,32H,14,16-18H2,1-7H3,(H2,30,31,37)
InChIKeyXHEXBBPSQHCXFU-UHFFFAOYSA-N
MW565.78 g/mol
LogP4.91
Rot. Bonds10

About [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 24768191) has the molecular formula C28H40FN3O4S2 and a molecular weight of 565.78 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID24768191
Molecular FormulaC28H40FN3O4S2
Molecular Weight565.78 g/mol
Exact Mass565.24
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40FN3O4S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-25(33)28(4,5)6)17-31-26(37)30-16-20-10-13-24(23(29)15-20)32-38(7,34)35/h8-13,15,21,32H,14,16-18H2,1-7H3,(H2,30,31,37)
InChIKeyXHEXBBPSQHCXFU-UHFFFAOYSA-N
XLogP4.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate 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 [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 24768191) is [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is XHEXBBPSQHCXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O4S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-25(33)28(4,5)6)17-31-26(37)30-16-20-10-13-24(23(29)15-20)32-38(7,34)35/h8-13,15,21,32H,14,16-18H2,1-7H3,(H2,30,31,37).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 565.78 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24768191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).