1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea

C14H11ClF3N3O3S — CID 118233443

IUPAC1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESNNC(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11ClF3N3O3S/c15-12-6-5-10(7-11(12)14(16,17)18)25(23,24)9-3-1-8(2-4-9)20-13(22)21-19/h1-7H,19H2,(H2,20,21,22)
InChIKeyXNPKEQMNVCUWBF-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.19
Rot. Bonds3

About 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea

1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea (PubChem CID 118233443) has the molecular formula C14H11ClF3N3O3S and a molecular weight of 393.77 g/mol. Its IUPAC name is 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
PubChem CID118233443
Molecular FormulaC14H11ClF3N3O3S
Molecular Weight393.77 g/mol
Exact Mass393.02
IUPAC Name1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESNNC(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11ClF3N3O3S/c15-12-6-5-10(7-11(12)14(16,17)18)25(23,24)9-3-1-8(2-4-9)20-13(22)21-19/h1-7H,19H2,(H2,20,21,22)
InChIKeyXNPKEQMNVCUWBF-UHFFFAOYSA-N
XLogP3.19
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea (CID 118233443) is 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea is NNC(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The InChIKey is XNPKEQMNVCUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3S/c15-12-6-5-10(7-11(12)14(16,17)18)25(23,24)9-3-1-8(2-4-9)20-13(22)21-19/h1-7H,19H2,(H2,20,21,22).
What are the key properties of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea has a molecular weight of 393.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 118233443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).