N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C29H27N3O5S2 — CID 4953078

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H27N3O5S2/c33-28(23-11-15-26(16-12-23)37-20-19-36-25-9-5-2-6-10-25)32-29(38)31-24-13-17-27(18-14-24)39(34,35)30-21-22-7-3-1-4-8-22/h1-18,30H,19-21H2,(H2,31,32,33,38)
InChIKeySITCXTMOGDTCTG-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.75
Rot. Bonds11

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953078) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953078
Molecular FormulaC29H27N3O5S2
Molecular Weight561.69 g/mol
Exact Mass561.14
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C29H27N3O5S2/c33-28(23-11-15-26(16-12-23)37-20-19-36-25-9-5-2-6-10-25)32-29(38)31-24-13-17-27(18-14-24)39(34,35)30-21-22-7-3-1-4-8-22/h1-18,30H,19-21H2,(H2,31,32,33,38)
InChIKeySITCXTMOGDTCTG-UHFFFAOYSA-N
XLogP4.75
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.75
H-Bond Donors ≤ 53
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

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[4-(benzylsulfamoyl)phenyl]-4-(3-methylbutoxy)benzamide
CID 4948284
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953078) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is SITCXTMOGDTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c33-28(23-11-15-26(16-12-23)37-20-19-36-25-9-5-2-6-10-25)32-29(38)31-24-13-17-27(18-14-24)39(34,35)30-21-22-7-3-1-4-8-22/h1-18,30H,19-21H2,(H2,31,32,33,38).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 561.69 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).