3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C28H31N3O5S2 — CID 4934609

IUPAC3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S2/c1-31(21-23-11-6-3-7-12-23)38(34,35)25-16-14-24(15-17-25)29-28(37)30-26(32)18-19-27(33)36-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H2,29,30,32,37)
InChIKeyVZMNFBVJIAWRAC-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.28
Rot. Bonds12

About 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4934609) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4934609
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC Name3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S2/c1-31(21-23-11-6-3-7-12-23)38(34,35)25-16-14-24(15-17-25)29-28(37)30-26(32)18-19-27(33)36-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H2,29,30,32,37)
InChIKeyVZMNFBVJIAWRAC-UHFFFAOYSA-N
XLogP4.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4934226
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 4934609) is 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is VZMNFBVJIAWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-31(21-23-11-6-3-7-12-23)38(34,35)25-16-14-24(15-17-25)29-28(37)30-26(32)18-19-27(33)36-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H2,29,30,32,37).
What are the key properties of 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 553.71 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).