1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

C20H16ClF3N4O3S — CID 90145450

IUPAC1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C20H16ClF3N4O3S/c21-14-8-9-25-18(10-14)28-19(29)27-17-11-15(32(30,31)26-12-20(22,23)24)6-7-16(17)13-4-2-1-3-5-13/h1-11,26H,12H2,(H2,25,27,28,29)
InChIKeyXCUGEYBNSRQWMH-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.89
Rot. Bonds6

About 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145450) has the molecular formula C20H16ClF3N4O3S and a molecular weight of 484.89 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145450
Molecular FormulaC20H16ClF3N4O3S
Molecular Weight484.89 g/mol
Exact Mass484.06
IUPAC Name1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C20H16ClF3N4O3S/c21-14-8-9-25-18(10-14)28-19(29)27-17-11-15(32(30,31)26-12-20(22,23)24)6-7-16(17)13-4-2-1-3-5-13/h1-11,26H,12H2,(H2,25,27,28,29)
InChIKeyXCUGEYBNSRQWMH-UHFFFAOYSA-N
XLogP4.89
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145450) is 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is O=C(Nc1cc(Cl)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is XCUGEYBNSRQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3S/c21-14-8-9-25-18(10-14)28-19(29)27-17-11-15(32(30,31)26-12-20(22,23)24)6-7-16(17)13-4-2-1-3-5-13/h1-11,26H,12H2,(H2,25,27,28,29).
What are the key properties of 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 484.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).