N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H29N3O4S2 — CID 19628345

IUPACN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S2/c1-33(22-24-12-6-3-7-13-24)39(35,36)26-18-16-25(17-19-26)31-30(38)32-29(34)27-14-8-9-15-28(27)37-21-20-23-10-4-2-5-11-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38)
InChIKeyIABIOTKLOJKGIS-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.26
Rot. Bonds10

About N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628345) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628345
Molecular FormulaC30H29N3O4S2
Molecular Weight559.71 g/mol
Exact Mass559.16
IUPAC NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S2/c1-33(22-24-12-6-3-7-13-24)39(35,36)26-18-16-25(17-19-26)31-30(38)32-29(34)27-14-8-9-15-28(27)37-21-20-23-10-4-2-5-11-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38)
InChIKeyIABIOTKLOJKGIS-UHFFFAOYSA-N
XLogP5.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350947
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
2-(2-amino-2-oxoethoxy)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]benzamide
CID 24524423
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 19628436

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628345) is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)cc1.
What is the InChIKey of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is IABIOTKLOJKGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-33(22-24-12-6-3-7-13-24)39(35,36)26-18-16-25(17-19-26)31-30(38)32-29(34)27-14-8-9-15-28(27)37-21-20-23-10-4-2-5-11-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38).
What are the key properties of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 559.71 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).