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

C21H17ClF3N3O3S — CID 90145584

IUPAC1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H17ClF3N3O3S/c22-15-6-8-16(9-7-15)27-20(29)28-19-12-17(32(30,31)26-13-21(23,24)25)10-11-18(19)14-4-2-1-3-5-14/h1-12,26H,13H2,(H2,27,28,29)
InChIKeyPUKSIBFVRFOAAM-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.49
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90145584) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90145584
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H17ClF3N3O3S/c22-15-6-8-16(9-7-15)27-20(29)28-19-12-17(32(30,31)26-13-21(23,24)25)10-11-18(19)14-4-2-1-3-5-14/h1-12,26H,13H2,(H2,27,28,29)
InChIKeyPUKSIBFVRFOAAM-UHFFFAOYSA-N
XLogP5.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-[4-Chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60446869
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 127573780
1-(4-Chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea
CID 4517344
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(7-sulfamoylnaphthalen-1-yl)urea
CID 70687841
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(3-sulfamoylphenyl)urea
CID 155550618
1-(4-Chlorophenyl)-3-[methylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 10640711
1-(3-Methylsulfonylphenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90100719
1-[2-Ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100959
1-Cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90101003
1-[5-(Cyclopropylsulfamoyl)-2-phenylphenyl]-3-(2-fluorophenyl)urea
CID 90101614
1-[5-(Cyclopropylsulfamoyl)-2-phenylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102395

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90145584) is 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is PUKSIBFVRFOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c22-15-6-8-16(9-7-15)27-20(29)28-19-12-17(32(30,31)26-13-21(23,24)25)10-11-18(19)14-4-2-1-3-5-14/h1-12,26H,13H2,(H2,27,28,29).
What are the key properties of 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 483.90 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90145584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).