[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate

C28H33N3O4S2 — CID 10886038

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate
SMILESCc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C
InChIInChI=1S/C28H33N3O4S2/c1-20-9-10-23(15-21(20)2)16-24(19-35-27(32)25-7-5-4-6-8-25)18-30-28(36)29-17-22-11-13-26(14-12-22)31-37(3,33)34/h4-15,24,31H,16-19H2,1-3H3,(H2,29,30,36)
InChIKeyOAABLIMKKHORTI-UHFFFAOYSA-N
MW539.72 g/mol
LogP4.35
Rot. Bonds11

About [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate (PubChem CID 10886038) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate
PubChem CID10886038
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate
SMILESCc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C
InChIInChI=1S/C28H33N3O4S2/c1-20-9-10-23(15-21(20)2)16-24(19-35-27(32)25-7-5-4-6-8-25)18-30-28(36)29-17-22-11-13-26(14-12-22)31-37(3,33)34/h4-15,24,31H,16-19H2,1-3H3,(H2,29,30,36)
InChIKeyOAABLIMKKHORTI-UHFFFAOYSA-N
XLogP4.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate (CID 10886038) is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate is Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate?
The InChIKey is OAABLIMKKHORTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-20-9-10-23(15-21(20)2)16-24(19-35-27(32)25-7-5-4-6-8-25)18-30-28(36)29-17-22-11-13-26(14-12-22)31-37(3,33)34/h4-15,24,31H,16-19H2,1-3H3,(H2,29,30,36).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate has a molecular weight of 539.72 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] benzoate is sourced from PubChem (CID 10886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).