1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea

C20H16BrF3N4O3S — CID 22011308

IUPAC1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H16BrF3N4O3S/c21-13-5-1-2-6-15(13)26-19(29)27-16-7-3-4-8-17(16)28-32(30,31)18-10-9-12(11-14(18)25)20(22,23)24/h1-11,28H,25H2,(H2,26,27,29)
InChIKeyYPEAJRHZZFYFEH-UHFFFAOYSA-N
MW529.34 g/mol
LogP5.49
Rot. Bonds5

About 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea

1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea (PubChem CID 22011308) has the molecular formula C20H16BrF3N4O3S and a molecular weight of 529.34 g/mol. Its IUPAC name is 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea
PubChem CID22011308
Molecular FormulaC20H16BrF3N4O3S
Molecular Weight529.34 g/mol
Exact Mass528.01
IUPAC Name1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H16BrF3N4O3S/c21-13-5-1-2-6-15(13)26-19(29)27-16-7-3-4-8-17(16)28-32(30,31)18-10-9-12(11-14(18)25)20(22,23)24/h1-11,28H,25H2,(H2,26,27,29)
InChIKeyYPEAJRHZZFYFEH-UHFFFAOYSA-N
XLogP5.49
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea (CID 22011308) is 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1ccccc1Br.
What is the InChIKey of 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea?
The InChIKey is YPEAJRHZZFYFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O3S/c21-13-5-1-2-6-15(13)26-19(29)27-16-7-3-4-8-17(16)28-32(30,31)18-10-9-12(11-14(18)25)20(22,23)24/h1-11,28H,25H2,(H2,26,27,29).
What are the key properties of 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea?
1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea has a molecular weight of 529.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 22011308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).