1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea

C22H28N4O4S — CID 2344773

IUPAC1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1
InChIInChI=1S/C22H28N4O4S/c1-15-11-12-20(16(2)13-15)26-31(29,30)19-10-6-7-17(14-19)21(27)24-25-22(28)23-18-8-4-3-5-9-18/h6-7,10-14,18,26H,3-5,8-9H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyOEQNCFLBQIVNFC-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.38
Rot. Bonds5

About 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea

1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea (PubChem CID 2344773) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea
PubChem CID2344773
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1
InChIInChI=1S/C22H28N4O4S/c1-15-11-12-20(16(2)13-15)26-31(29,30)19-10-6-7-17(14-19)21(27)24-25-22(28)23-18-8-4-3-5-9-18/h6-7,10-14,18,26H,3-5,8-9H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyOEQNCFLBQIVNFC-UHFFFAOYSA-N
XLogP3.38
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{[(4-phenylphenyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11407223
1-(4-Benzylphenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
CID 11774586
N-cyclopropyl-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 2349069
N-[4-[(2-methylanilino)carbamoyl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 141753822
N-(2,4-dimethylphenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide
CID 3293529
N-(1-benzylpiperidin-4-yl)-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 2326996
2-{[3-(diethylsulfamoyl)phenyl]carbonyl}-N-(4-fluorophenyl)hydrazinecarboxamide
CID 2371581
1-Ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977560
1-Ethyl-3-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977626
1-[[3-[(4-Fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
CID 7978195
N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
CID 30666490
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 51166569

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea?
The IUPAC name of 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea (CID 2344773) is 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea?
The canonical SMILES for 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1.
What is the InChIKey of 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea?
The InChIKey is OEQNCFLBQIVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15-11-12-20(16(2)13-15)26-31(29,30)19-10-6-7-17(14-19)21(27)24-25-22(28)23-18-8-4-3-5-9-18/h6-7,10-14,18,26H,3-5,8-9H2,1-2H3,(H,24,27)(H2,23,25,28).
What are the key properties of 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea?
1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea has a molecular weight of 444.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]urea is sourced from PubChem (CID 2344773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).