2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C22H20ClN3O3S2 — CID 4627199

IUPAC2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O3S2/c1-14-11-15(2)13-17(12-14)26-31(28,29)18-9-7-16(8-10-18)24-22(30)25-21(27)19-5-3-4-6-20(19)23/h3-13,26H,1-2H3,(H2,24,25,27,30)
InChIKeyCJXYCDZUXUNJGU-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.88
Rot. Bonds5

About 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4627199) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4627199
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O3S2/c1-14-11-15(2)13-17(12-14)26-31(28,29)18-9-7-16(8-10-18)24-22(30)25-21(27)19-5-3-4-6-20(19)23/h3-13,26H,1-2H3,(H2,24,25,27,30)
InChIKeyCJXYCDZUXUNJGU-UHFFFAOYSA-N
XLogP4.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4934093
2-chloro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzamide
CID 1333791
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4631515
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4627199) is 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)c1.
What is the InChIKey of 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is CJXYCDZUXUNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-14-11-15(2)13-17(12-14)26-31(28,29)18-9-7-16(8-10-18)24-22(30)25-21(27)19-5-3-4-6-20(19)23/h3-13,26H,1-2H3,(H2,24,25,27,30).
What are the key properties of 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 474.01 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4627199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).