1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

C22H23ClF3N7O5S — CID 162174425

IUPAC1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(C(F)(F)F)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.C10H11F3N2O/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16)
InChIKeyZOEWOUJXOKVNFL-UHFFFAOYSA-N
MW589.98 g/mol
LogP4.15
Rot. Bonds5

About 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162174425) has the molecular formula C22H23ClF3N7O5S and a molecular weight of 589.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162174425
Molecular FormulaC22H23ClF3N7O5S
Molecular Weight589.98 g/mol
Exact Mass589.11
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(C(F)(F)F)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.C10H11F3N2O/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16)
InChIKeyZOEWOUJXOKVNFL-UHFFFAOYSA-N
XLogP4.15
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.98
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (CID 162174425) is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is CN(C)C(=O)Nc1cccc(C(F)(F)F)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZOEWOUJXOKVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4S.C10H11F3N2O/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 589.98 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162174425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).