1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea

C22H29N3O3S — CID 25041483

IUPAC1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea
SMILESCc1ccc(CNC(=O)NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-16-3-7-18(8-4-16)15-23-22(26)24-19-9-11-20(12-10-19)25-29(27,28)21-13-5-17(2)6-14-21/h3-8,13-14,19-20,25H,9-12,15H2,1-2H3,(H2,23,24,26)
InChIKeyOWKCFTRUHADMMA-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.39
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea

1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea (PubChem CID 25041483) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea
PubChem CID25041483
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea
SMILESCc1ccc(CNC(=O)NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-16-3-7-18(8-4-16)15-23-22(26)24-19-9-11-20(12-10-19)25-29(27,28)21-13-5-17(2)6-14-21/h3-8,13-14,19-20,25H,9-12,15H2,1-2H3,(H2,23,24,26)
InChIKeyOWKCFTRUHADMMA-UHFFFAOYSA-N
XLogP3.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 55846251
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-(4-fluorophenyl)acetamide
CID 47058155
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
4-(cyclopropylsulfamoyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 17496581
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 55846765
N-cyclopropyl-4-[3-[2-[2-(4-methylanilino)acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 56504390
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 55959373
N-cyclopropyl-2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoacetamide
CID 8841174

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea (CID 25041483) is 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea is Cc1ccc(CNC(=O)NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea?
The InChIKey is OWKCFTRUHADMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-3-7-18(8-4-16)15-23-22(26)24-19-9-11-20(12-10-19)25-29(27,28)21-13-5-17(2)6-14-21/h3-8,13-14,19-20,25H,9-12,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea?
1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea has a molecular weight of 415.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea is sourced from PubChem (CID 25041483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).