1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H24F3N3O4S — CID 90145587

IUPAC1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N3O4S/c1-17-4-2-5-18(14-17)22-9-8-21(36(33,34)31-10-12-35-13-11-31)16-23(22)30-24(32)29-20-7-3-6-19(15-20)25(26,27)28/h2-9,14-16H,10-13H2,1H3,(H2,29,30,32)
InChIKeyFQQLOVCNXXMOJO-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.35
Rot. Bonds5

About 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90145587) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90145587
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N3O4S/c1-17-4-2-5-18(14-17)22-9-8-21(36(33,34)31-10-12-35-13-11-31)16-23(22)30-24(32)29-20-7-3-6-19(15-20)25(26,27)28/h2-9,14-16H,10-13H2,1H3,(H2,29,30,32)
InChIKeyFQQLOVCNXXMOJO-UHFFFAOYSA-N
XLogP5.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-morpholinoethyl)-3-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894562
1-(3-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894570
1-(4-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894571
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea
CID 16737836
1-(5-Morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90100421
1-Cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90101003
1-[5-(Cyclopropylsulfamoyl)-2-phenylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102395
1-(3,5-Difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145363
1-(2,5-Difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145372
1-(2,6-Difluorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145374
1-[2-Phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90145375
1-[2-Phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 90145376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90145587) is 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FQQLOVCNXXMOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-17-4-2-5-18(14-17)22-9-8-21(36(33,34)31-10-12-35-13-11-31)16-23(22)30-24(32)29-20-7-3-6-19(15-20)25(26,27)28/h2-9,14-16H,10-13H2,1H3,(H2,29,30,32).
What are the key properties of 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 519.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-5-morpholin-4-ylsulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90145587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).