N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide

C21H23Cl2N3O3S2 — CID 4067241

IUPACN-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O3S2/c1-13-7-8-15(11-18(13)23)26-31(28,29)16-9-10-17(22)19(12-16)24-21(30)25-20(27)14-5-3-2-4-6-14/h7-12,14,26H,2-6H2,1H3,(H2,24,25,27,30)
InChIKeyHYHJSCQFKPYRIH-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.50
Rot. Bonds5

About N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide

N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 4067241) has the molecular formula C21H23Cl2N3O3S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
PubChem CID4067241
Molecular FormulaC21H23Cl2N3O3S2
Molecular Weight500.47 g/mol
Exact Mass499.06
IUPAC NameN-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O3S2/c1-13-7-8-15(11-18(13)23)26-31(28,29)16-9-10-17(22)19(12-16)24-21(30)25-20(27)14-5-3-2-4-6-14/h7-12,14,26H,2-6H2,1H3,(H2,24,25,27,30)
InChIKeyHYHJSCQFKPYRIH-UHFFFAOYSA-N
XLogP5.50
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.50
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

N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687917
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213
N-[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-4-phenoxybutanamide
CID 5022343
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
N-(3-acetamido-4-chlorophenyl)cyclohexanecarboxamide
CID 47408126
N-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamothioyl]cyclopentanecarboxamide
CID 3667035

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide (CID 4067241) is N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide is Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is HYHJSCQFKPYRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S2/c1-13-7-8-15(11-18(13)23)26-31(28,29)16-9-10-17(22)19(12-16)24-21(30)25-20(27)14-5-3-2-4-6-14/h7-12,14,26H,2-6H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 500.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 4067241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).