N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C25H27N3O6S2 — CID 17353780

IUPACN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCOC)cc3)cc2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-3-33-21-12-6-20(7-13-21)28-36(30,31)23-14-8-19(9-15-23)26-25(35)27-24(29)18-4-10-22(11-5-18)34-17-16-32-2/h4-15,28H,3,16-17H2,1-2H3,(H2,26,27,29,35)
InChIKeyMHSOKWGUQOOCLH-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.04
Rot. Bonds11

About N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17353780) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17353780
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCOC)cc3)cc2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-3-33-21-12-6-20(7-13-21)28-36(30,31)23-14-8-19(9-15-23)26-25(35)27-24(29)18-4-10-22(11-5-18)34-17-16-32-2/h4-15,28H,3,16-17H2,1-2H3,(H2,26,27,29,35)
InChIKeyMHSOKWGUQOOCLH-UHFFFAOYSA-N
XLogP4.04
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112927
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
4-(2-ethoxyethoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17112535

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17353780) is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCOC)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is MHSOKWGUQOOCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-3-33-21-12-6-20(7-13-21)28-36(30,31)23-14-8-19(9-15-23)26-25(35)27-24(29)18-4-10-22(11-5-18)34-17-16-32-2/h4-15,28H,3,16-17H2,1-2H3,(H2,26,27,29,35).
What are the key properties of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 529.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17353780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).