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

C30H29N3O4S2 — CID 4956802

IUPACN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29N3O4S2/c1-33(22-24-10-6-3-7-11-24)39(35,36)28-18-14-26(15-19-28)31-30(38)32-29(34)25-12-16-27(17-13-25)37-21-20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38)
InChIKeyJBLREVRALFNCHZ-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.26
Rot. Bonds10

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

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956802) 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]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956802
Molecular FormulaC30H29N3O4S2
Molecular Weight559.71 g/mol
Exact Mass559.16
IUPAC NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29N3O4S2/c1-33(22-24-10-6-3-7-11-24)39(35,36)28-18-14-26(15-19-28)31-30(38)32-29(34)25-12-16-27(17-13-25)37-21-20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38)
InChIKeyJBLREVRALFNCHZ-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-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112832
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634495
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956868
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956802) is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is JBLREVRALFNCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-33(22-24-10-6-3-7-11-24)39(35,36)28-18-14-26(15-19-28)31-30(38)32-29(34)25-12-16-27(17-13-25)37-21-20-23-8-4-2-5-9-23/h2-19H,20-22H2,1H3,(H2,31,32,34,38).
What are the key properties of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(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]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).