3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C26H29N3O5S2 — CID 17139814

IUPAC3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C26H29N3O5S2/c1-3-29(22-10-6-5-7-11-22)36(31,32)24-15-13-21(14-16-24)27-26(35)28-25(30)20-9-8-12-23(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,27,28,30,35)
InChIKeyCCCSIIDQAQIXDE-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.44
Rot. Bonds11

About 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17139814) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17139814
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C26H29N3O5S2/c1-3-29(22-10-6-5-7-11-22)36(31,32)24-15-13-21(14-16-24)27-26(35)28-25(30)20-9-8-12-23(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,27,28,30,35)
InChIKeyCCCSIIDQAQIXDE-UHFFFAOYSA-N
XLogP4.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.44
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

3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17149974
3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17160386
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17140257
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112832

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17139814) is 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is CCCSIIDQAQIXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-3-29(22-10-6-5-7-11-22)36(31,32)24-15-13-21(14-16-24)27-26(35)28-25(30)20-9-8-12-23(19-20)34-18-17-33-4-2/h5-16,19H,3-4,17-18H2,1-2H3,(H2,27,28,30,35).
What are the key properties of 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 527.67 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17139814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).