N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C30H29N3O5S2 — CID 4955325

IUPACN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3O5S2/c1-21-8-6-9-22(2)28(21)33-40(35,36)27-16-14-24(15-17-27)31-30(39)32-29(34)23-10-7-13-26(20-23)38-19-18-37-25-11-4-3-5-12-25/h3-17,20,33H,18-19H2,1-2H3,(H2,31,32,34,39)
InChIKeyYOXIRUYKMZOJRC-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.69
Rot. Bonds10

About N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955325) has the molecular formula C30H29N3O5S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955325
Molecular FormulaC30H29N3O5S2
Molecular Weight575.71 g/mol
Exact Mass575.15
IUPAC NameN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3O5S2/c1-21-8-6-9-22(2)28(21)33-40(35,36)27-16-14-24(15-17-27)31-30(39)32-29(34)23-10-7-13-26(20-23)38-19-18-37-25-11-4-3-5-12-25/h3-17,20,33H,18-19H2,1-2H3,(H2,31,32,34,39)
InChIKeyYOXIRUYKMZOJRC-UHFFFAOYSA-N
XLogP5.69
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.69
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

3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-ethoxyethoxy)benzamide
CID 17139622
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4954948
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955325) is N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is YOXIRUYKMZOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2/c1-21-8-6-9-22(2)28(21)33-40(35,36)27-16-14-24(15-17-27)31-30(39)32-29(34)23-10-7-13-26(20-23)38-19-18-37-25-11-4-3-5-12-25/h3-17,20,33H,18-19H2,1-2H3,(H2,31,32,34,39).
What are the key properties of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 575.71 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).