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

C26H29N3O4S2 — CID 4945772

IUPACN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C26H29N3O4S2/c1-4-29(21-10-6-5-7-11-21)35(31,32)22-16-14-20(15-17-22)27-26(34)28-25(30)23-12-8-9-13-24(23)33-18-19(2)3/h5-17,19H,4,18H2,1-3H3,(H2,27,28,30,34)
InChIKeyMGADRYHQVZADTA-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.06
Rot. Bonds9

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

N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 4945772) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID4945772
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C26H29N3O4S2/c1-4-29(21-10-6-5-7-11-21)35(31,32)22-16-14-20(15-17-22)27-26(34)28-25(30)23-12-8-9-13-24(23)33-18-19(2)3/h5-17,19H,4,18H2,1-3H3,(H2,27,28,30,34)
InChIKeyMGADRYHQVZADTA-UHFFFAOYSA-N
XLogP5.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.06
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-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945998
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945399
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17149974
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17140257
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]pentanamide
CID 2224207
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134

Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 4945772) is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1.
What is the InChIKey of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is MGADRYHQVZADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-4-29(21-10-6-5-7-11-21)35(31,32)22-16-14-20(15-17-22)27-26(34)28-25(30)23-12-8-9-13-24(23)33-18-19(2)3/h5-17,19H,4,18H2,1-3H3,(H2,27,28,30,34).
What are the key properties of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4945772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).