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

C21H22Cl3N7O6S — CID 3063456

IUPAC1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.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;1-13(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);3-5H,1-2H3,(H,12,14)
InChIKeyLWAYRTSDOPWBLI-UHFFFAOYSA-N
MW606.88 g/mol
LogP4.37
Rot. Bonds6

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-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea (PubChem CID 3063456) has the molecular formula C21H22Cl3N7O6S and a molecular weight of 606.88 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.

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
PubChem CID3063456
Molecular FormulaC21H22Cl3N7O6S
Molecular Weight606.88 g/mol
Exact Mass605.04
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
SMILESCON(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O4S.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;1-13(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);3-5H,1-2H3,(H,12,14)
InChIKeyLWAYRTSDOPWBLI-UHFFFAOYSA-N
XLogP4.37
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.88
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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?
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 (CID 3063456) 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.
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?
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 is 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?
The InChIKey is LWAYRTSDOPWBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4S.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;1-13(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);3-5H,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-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea has a molecular weight of 606.88 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 3063456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).