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

C30H29N3O5S2 — CID 4954540

IUPACN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S2/c1-2-33(24-11-5-3-6-12-24)40(35,36)26-19-17-23(18-20-26)31-30(39)32-29(34)27-15-9-10-16-28(27)38-22-21-37-25-13-7-4-8-14-25/h3-20H,2,21-22H2,1H3,(H2,31,32,34,39)
InChIKeyVFNDSBHEUBAXOI-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.49
Rot. Bonds11

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

N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954540) has the molecular formula C30H29N3O5S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954540
Molecular FormulaC30H29N3O5S2
Molecular Weight575.71 g/mol
Exact Mass575.15
IUPAC NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S2/c1-2-33(24-11-5-3-6-12-24)40(35,36)26-19-17-23(18-20-26)31-30(39)32-29(34)27-15-9-10-16-28(27)38-22-21-37-25-13-7-4-8-14-25/h3-20H,2,21-22H2,1H3,(H2,31,32,34,39)
InChIKeyVFNDSBHEUBAXOI-UHFFFAOYSA-N
XLogP5.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.49
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

N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17139814
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610

Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954540) is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is VFNDSBHEUBAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2/c1-2-33(24-11-5-3-6-12-24)40(35,36)26-19-17-23(18-20-26)31-30(39)32-29(34)27-15-9-10-16-28(27)38-22-21-37-25-13-7-4-8-14-25/h3-20H,2,21-22H2,1H3,(H2,31,32,34,39).
What are the key properties of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 575.71 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).