2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate

C19H21N3O5S2 — CID 4947177

IUPAC2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O5S2/c20-29(25,26)16-8-6-15(7-9-16)21-19(28)22-17(23)10-11-18(24)27-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,25,26)(H2,21,22,23,28)
InChIKeyUQMLBDWGLJYHOB-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.71
Rot. Bonds8

About 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate

2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate (PubChem CID 4947177) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
PubChem CID4947177
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O5S2/c20-29(25,26)16-8-6-15(7-9-16)21-19(28)22-17(23)10-11-18(24)27-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,25,26)(H2,21,22,23,28)
InChIKeyUQMLBDWGLJYHOB-UHFFFAOYSA-N
XLogP1.71
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
2-phenylethyl N-(4-sulfamoylphenyl)carbamate
CID 127525088
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate (CID 4947177) is 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate is NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate?
The InChIKey is UQMLBDWGLJYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c20-29(25,26)16-8-6-15(7-9-16)21-19(28)22-17(23)10-11-18(24)27-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,25,26)(H2,21,22,23,28).
What are the key properties of 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate?
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate has a molecular weight of 435.53 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 4947177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).