1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea

C21H29N3O3S — CID 51355749

IUPAC1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)23-21(25)24-19-13-15-20(16-14-19)28(22,26)27/h9-16H,2-8H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyNOPWNPLEMMFOAT-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.88
Rot. Bonds10

About 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea

1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 51355749) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID51355749
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)23-21(25)24-19-13-15-20(16-14-19)28(22,26)27/h9-16H,2-8H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyNOPWNPLEMMFOAT-UHFFFAOYSA-N
XLogP4.88
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Slc-0111
CID 310360
Daimuron
CID 39238
1-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
4-[(Anilinocarbonyl)amino]benzenesulfonamide
CID 306924
1-(2-Cyanophenyl)-3-(4-sulfamoylphenyl)urea
CID 2476733
4-({[2-(1-Methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
CID 50909908
4-({[4-(Trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide
CID 2813478
N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
CID 6852128
N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
({[4-(Dimethylamino)anilino]carbonyl}amino)(4-methylphenyl)dioxo-lambda~6~-sulfane
CID 2815701
1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
Benzenesulfonamide, 4-[[[(phenylamino)carbonyl]amino]methyl]-
CID 10614528

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea (CID 51355749) is 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea is CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is NOPWNPLEMMFOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)23-21(25)24-19-13-15-20(16-14-19)28(22,26)27/h9-16H,2-8H2,1H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea?
1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 403.55 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 51355749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).