1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea

C24H28N4O4S — CID 11317320

IUPAC1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C24H28N4O4S/c25-33(31,32)21-7-1-18(2-8-21)22(29)27-28-23(30)26-20-5-3-19(4-6-20)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)(H2,25,31,32)(H2,26,28,30)
InChIKeySZCXJVFDAYGIMG-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea

1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea (PubChem CID 11317320) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea
PubChem CID11317320
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C24H28N4O4S/c25-33(31,32)21-7-1-18(2-8-21)22(29)27-28-23(30)26-20-5-3-19(4-6-20)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)(H2,25,31,32)(H2,26,28,30)
InChIKeySZCXJVFDAYGIMG-UHFFFAOYSA-N
XLogP3.27
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.27
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
N-{[(4-acetylphenyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11463026
1-(4-Benzylphenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
CID 11774586
N-[4-(1-adamantyl)-2-methylphenyl]-4-(dimethylsulfamoyl)benzamide
CID 2929657
N-[4-methyl-2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]adamantane-1-carboxamide
CID 403460
1-[[4-[(4-Acetylphenyl)sulfonylamino]benzoyl]amino]-3-(2-fluorophenyl)thiourea
CID 24412873
1-(2-Fluorophenyl)-3-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 24412882
1-[[4-[(4-Fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea
CID 24644154
1-(2-Fluorophenyl)-3-[[4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzoyl]amino]urea
CID 25478054
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 26854823
N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27562167
4-[(1-adamantylamino)sulfonyl]-N-phenylbenzamide
CID 2965835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea (CID 11317320) is 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea is NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea?
The InChIKey is SZCXJVFDAYGIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c25-33(31,32)21-7-1-18(2-8-21)22(29)27-28-23(30)26-20-5-3-19(4-6-20)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)(H2,25,31,32)(H2,26,28,30).
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea?
1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea has a molecular weight of 468.58 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-3-[(4-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11317320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).