1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea

C21H17ClF3N3O3S — CID 68651932

IUPAC1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-28(32(30,31)19-12-7-14(13-18(19)22)21(23,24)25)17-10-8-16(9-11-17)27-20(29)26-15-5-3-2-4-6-15/h2-13H,1H3,(H2,26,27,29)
InChIKeyIANNZKUGPDVMRK-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.83
Rot. Bonds5

About 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea

1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea (PubChem CID 68651932) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea
PubChem CID68651932
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-28(32(30,31)19-12-7-14(13-18(19)22)21(23,24)25)17-10-8-16(9-11-17)27-20(29)26-15-5-3-2-4-6-15/h2-13H,1H3,(H2,26,27,29)
InChIKeyIANNZKUGPDVMRK-UHFFFAOYSA-N
XLogP5.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3547100
3-[methyl(phenyl)sulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3284690
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(4-methylphenyl)acetamide
CID 24677998
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 71718728
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea (CID 68651932) is 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea?
The InChIKey is IANNZKUGPDVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-28(32(30,31)19-12-7-14(13-18(19)22)21(23,24)25)17-10-8-16(9-11-17)27-20(29)26-15-5-3-2-4-6-15/h2-13H,1H3,(H2,26,27,29).
What are the key properties of 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea?
1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea has a molecular weight of 483.90 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 68651932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).