N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

C26H29N3O5S2 — CID 17112927

IUPACN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-4-33-15-16-34-22-10-6-20(7-11-22)25(30)28-26(35)27-21-8-12-23(13-9-21)36(31,32)29-24-14-5-18(2)17-19(24)3/h5-14,17,29H,4,15-16H2,1-3H3,(H2,27,28,30,35)
InChIKeyYDLWRUSAHXRWTN-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.65
Rot. Bonds10

About N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (PubChem CID 17112927) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
PubChem CID17112927
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-4-33-15-16-34-22-10-6-20(7-11-22)25(30)28-26(35)27-21-8-12-23(13-9-21)36(31,32)29-24-14-5-18(2)17-19(24)3/h5-14,17,29H,4,15-16H2,1-3H3,(H2,27,28,30,35)
InChIKeyYDLWRUSAHXRWTN-UHFFFAOYSA-N
XLogP4.65
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.65
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-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112963
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-(2-ethoxyethoxy)benzamide
CID 17112658
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (CID 17112927) is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The InChIKey is YDLWRUSAHXRWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-4-33-15-16-34-22-10-6-20(7-11-22)25(30)28-26(35)27-21-8-12-23(13-9-21)36(31,32)29-24-14-5-18(2)17-19(24)3/h5-14,17,29H,4,15-16H2,1-3H3,(H2,27,28,30,35).
What are the key properties of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide has a molecular weight of 527.67 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).