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

C31H33Cl3F3N9O7S — CID 157264324

IUPAC1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(C)c1cccc(C(F)(F)F)c1.CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.C10H11F3N2O.C9H10Cl2N2O2/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;1-14-9(16)15(2)8-5-3-4-7(6-8)10(11,12)13;1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16);3-5H,1-2H3,(H,12,14)
InChIKeyAXVCAJJFWMWZHY-UHFFFAOYSA-N
MW839.08 g/mol
LogP6.85
Rot. Bonds7

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

1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157264324) has the molecular formula C31H33Cl3F3N9O7S and a molecular weight of 839.08 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID157264324
Molecular FormulaC31H33Cl3F3N9O7S
Molecular Weight839.08 g/mol
Exact Mass837.12
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(C)c1cccc(C(F)(F)F)c1.CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.C10H11F3N2O.C9H10Cl2N2O2/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;1-14-9(16)15(2)8-5-3-4-7(6-8)10(11,12)13;1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16);3-5H,1-2H3,(H,12,14)
InChIKeyAXVCAJJFWMWZHY-UHFFFAOYSA-N
XLogP6.85
TPSA197.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea (CID 157264324) is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[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;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea is CNC(=O)N(C)c1cccc(C(F)(F)F)c1.CON(C)C(=O)Nc1ccc(Cl)c(Cl)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;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AXVCAJJFWMWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4S.C10H11F3N2O.C9H10Cl2N2O2/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;1-14-9(16)15(2)8-5-3-4-7(6-8)10(11,12)13;1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-6H,1-2H3,(H,14,16);3-5H,1-2H3,(H,12,14).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea?
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 839.08 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea;1,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157264324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).