1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H18ClF3N2O3S — CID 158215251

IUPAC1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N2O3S/c1-14-5-10-19(12-20(14)32(30,31)13-15-6-8-17(23)9-7-15)28-21(29)27-18-4-2-3-16(11-18)22(24,25)26/h2-12H,13H2,1H3,(H2,27,28,29)
InChIKeyGCOLIDAUPGDQKQ-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.29
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158215251) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID158215251
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N2O3S/c1-14-5-10-19(12-20(14)32(30,31)13-15-6-8-17(23)9-7-15)28-21(29)27-18-4-2-3-16(11-18)22(24,25)26/h2-12H,13H2,1H3,(H2,27,28,29)
InChIKeyGCOLIDAUPGDQKQ-UHFFFAOYSA-N
XLogP6.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
CID 159707443
1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16678896
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
CID 159292484
1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157071223
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
CID 161238220
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4123379

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 158215251) is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GCOLIDAUPGDQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-14-5-10-19(12-20(14)32(30,31)13-15-6-8-17(23)9-7-15)28-21(29)27-18-4-2-3-16(11-18)22(24,25)26/h2-12H,13H2,1H3,(H2,27,28,29).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 482.91 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158215251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).